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4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(1,1-dimethylethyl)-1-methyl-

HCID 3076772
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Basic information

CAS
132418-33-8
Standard SMILES
Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=S)NC(C)(C)C)C3
InChIKey
RKHBZDOTXWIJPX-UHFFFAOYSA-N
Molecular formula
C23H25ClN6S2
Average molar mass
485.1 g/mol
Monoisotopic mass
484.1270649

Names & identifiers

Preferred name
4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(1,1-dimethylethyl)-1-methyl-
IUPAC
N-tert-butyl-9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

Names & synonyms

132418-33-84H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(1,1-dimethylethyl)-1-methyl-DTXSID70157550RefChem:297826DTXCID9080041SCHEMBL9228304N-tert-Butyl-6-(2-chlorophenyl)-1-methyl-7,10-dihydro-4H-pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-9(8H)-carbothioamide

Database identifiers

CAS
132418-33-8
PubChem CID
3076772
DTXSID
DTXSID70157550

Properties

Computed structural properties

XLogP
4
Topological polar surface area
119 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
32
Formal charge
0
Complexity
757

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