CAS 2055-46-1 Tetrahydropyrimidine-2-thione (HCID 2723785)

기본 정보

CAS: 2055-46-1
표준 SMILES: S=C1NCCCN1
InChIKey: NVHNGVXBCWYLFA-UHFFFAOYSA-N
분자식: C4H8N2S
평균 분자량: 116.19 g/mol
단동위원소 질량: 116.04081944

이름 및 식별자

우선 이름: Tetrahydropyrimidine-2-thione
IUPAC: 1,3-diazinane-2-thione
현지명: 3,4,5,6-테트라하이드로-2-피리미딘 티올
영어명: 3,4,5,6-TETRAHYDRO-2-PYRIMIDINETHIOL
분자식: C4H8N2S
분자량: 116.18

이름 및 동의어

2055-46-13,4,5,6-Tetrahydro-2-pyrimidinethiolPropylenethioureaHexahydropyrimidine-2-thioneCyclic propylene thioureaTetrahydropyrimidine-2-thioneN,N'-Trimethylenethiourea2-Mercaptotetrahydropyrimidine1,4,5,6-Tetrahydro-2-pyrimidinethiolThiourea, N,N'-1,3-propanediyl-2-Mercapto-3,4,5,6-tetrahydropyrimidine2-Mercapto-1,4,5,6-tetrahydropyrimidine

이름 더 보기

3,4,5,6-테트라하이드로-2-피리미딘티올PTUPURPROPYLENE THIOUREA1,3-PropylenethioureaPropylenethiourea (PUR)n,n’-trimethylenethiourea1,3-Trimethylene-2-thioureaPerhydropyrimidine-2-thione

V3BTD5L7BNNSC-21316DTXSID3062156RefChem:932816DTXCID5036341218-152-3620-432-91,3-diazinane-2-thione

데이터베이스 식별자

CAS: 2055-46-1
PubChem CID: 2723785
DTXSID: DTXSID3062156
ChEMBL: CHEMBL11938
UNII: V3BTD5L7BN
EC Number: 218-152-3
Nikkaji: J39.646J

물성

구조 계산 물성

XLogP: -0.7
극성 표면적: 56.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 7
형식 전하: 0
복잡도: 73

물리화학적 성질

녹는점: 210 · 210-212 °C (lit.)
끓는 점: 171.6 · 171.6±23.0 °C(Predicted)
밀도: 1.095 · 1.095 (estimate)
굴절률: 1.5 · 1.5000 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 14.98 · 14.98±0.20(Predicted)
색상: 흰색에서 황백색까지
InChI: 1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
InChIKey: NVHNGVXBCWYLFA-UHFFFAOYSA-N
SMILES: S=C1NCCCN1
EPA: Propylenethiourea (2055-46-1)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: UW5782000
HS 번호: 29335990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information2(1H)-Pyrimidinethione, tetrahydro-: ACTIVE

응용 분야

용도Tetrahydropyrimidine-2(1H)-thione is a reactant in the preparation of aryl substituted heterocycles.

제조 방법 · 1건

The preparation of 3,4,5,6-Tetrahydro-2- pyrimidinethiol is as follows:Carbon disulfide (0.2 mol) was added dropwise to a solution of 1,3-diamino propane 1 (0.2 mol) in H2O/EtOH (20 ml), and the temperature was remained constant at 0-5 oC. After the completion of addition, the reaction mixture was refluxed for 12h and then cooled to room temperature. The precipitate was collected by filtration and recrystallized from EtOH to give pure desired compound.