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N-(5-chloro-2-methylphenyl)-N'-(2-propynyl)thiourea

HCID 21893722
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
C#CCNC(=S)Nc1cc(Cl)ccc1C
InChIKey
WSMRNDLIFCJTMT-UHFFFAOYSA-N
Molecular formula
C11H11ClN2S
Average molar mass
238.74 g/mol

Names & identifiers

Preferred name
N-(5-chloro-2-methylphenyl)-N'-(2-propynyl)thiourea
IUPAC
1-(5-chloro-2-methylphenyl)-3-prop-2-ynylthiourea

Names & synonyms

N-(5-chloro-2-methylphenyl)-N'-(2-propynyl)thioureaSCHEMBL6097848WSMRNDLIFCJTMT-UHFFFAOYSA-N

Database identifiers

PubChem CID
21893722

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
56.2 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
15
Formal charge
0
Complexity
271

Related reactions

3 records
New reaction record
HRID 720486 reaction equation
HRID 720486As productuspto-grants-2006_11
HRID 720487 reaction equation
HRID 720487As reactantuspto-grants-2006_11
HRID 2345152 reaction equation
HRID 2345152As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes