2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine

C20H21Cl2N3S — CID 12947047

IUPAC2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine
SMILESCC(CN(C)C)SC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C20H21Cl2N3S/c1-13(12-25(2)3)26-19-11-23-20(15-6-4-5-7-17(15)22)16-10-14(21)8-9-18(16)24-19/h4-10,13H,11-12H2,1-3H3
InChIKeyXROXLEJDIVPQGY-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.56
Rot. Bonds4

About 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine

2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine (PubChem CID 12947047) has the molecular formula C20H21Cl2N3S and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine
PubChem CID12947047
Molecular FormulaC20H21Cl2N3S
Molecular Weight406.38 g/mol
Exact Mass405.08
IUPAC Name2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine
SMILESCC(CN(C)C)SC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C20H21Cl2N3S/c1-13(12-25(2)3)26-19-11-23-20(15-6-4-5-7-17(15)22)16-10-14(21)8-9-18(16)24-19/h4-10,13H,11-12H2,1-3H3
InChIKeyXROXLEJDIVPQGY-UHFFFAOYSA-N
XLogP5.56
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

1H-1,4-Benzodiazepine, 7-chloro-2,3-dihydro-1-methyl-5-phenyl-, hydrochloride (1:1)
CID 12207008
Rmi 81,582
CID 6441602
4H-(1,4)Thiazino(4,3-a)(1,4)benzodiazepine, 1,2,4a,5-tetrahydro-9-chloro-7-phenyl-
CID 3058324
2-((7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl)thio)-N,N-dimethylethanamine
CID 341910
(3S)-7-chloro-2-methylsulfanyl-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepine
CID 145966732
7-chloro-5-(2-fluorophenyl)-2-methylthio-3H-1,4-benzodiazepine
CID 15499283
2-(2-dimethylaminoethylthio)-5-(2-chlorophenyl)-7-chloro-3H-1,4-benzodiazepine maleate
CID 5385035
7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 15499284
7-chloro-2-methylmercapto-5-phenyl-3H-1,4-benzodiazepine
CID 12570858
7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 12947075
2-Chloro-11-(3-dimethylaminopropylidene)morphanthridine, (Z)-
CID 5834968
2-((7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl)thio)-N,N-dimethylethanamine 2-butenedioate
CID 6451075

Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine (CID 12947047) is 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine is CC(CN(C)C)SC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine?
The InChIKey is XROXLEJDIVPQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3S/c1-13(12-25(2)3)26-19-11-23-20(15-6-4-5-7-17(15)22)16-10-14(21)8-9-18(16)24-19/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine?
2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine has a molecular weight of 406.38 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 12947047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).