N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide

C21H21Cl2N5OS — CID 59714337

IUPACN-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CCNCC2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C21H21Cl2N5OS/c1-27-17-7-6-13(22)12-15(17)18(14-4-2-3-5-16(14)23)25-19(20(27)29)26-21(30)28-10-8-24-9-11-28/h2-7,12,19,24H,8-11H2,1H3,(H,26,30)
InChIKeyYAYSTJFWERCSPX-UHFFFAOYSA-N
MW462.41 g/mol
LogP2.91
Rot. Bonds2

About N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide

N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide (PubChem CID 59714337) has the molecular formula C21H21Cl2N5OS and a molecular weight of 462.41 g/mol. Its IUPAC name is N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
PubChem CID59714337
Molecular FormulaC21H21Cl2N5OS
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC NameN-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CCNCC2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C21H21Cl2N5OS/c1-27-17-7-6-13(22)12-15(17)18(14-4-2-3-5-16(14)23)25-19(20(27)29)26-21(30)28-10-8-24-9-11-28/h2-7,12,19,24H,8-11H2,1H3,(H,26,30)
InChIKeyYAYSTJFWERCSPX-UHFFFAOYSA-N
XLogP2.91
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide?
The IUPAC name of N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide (CID 59714337) is N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide is CN1C(=O)C(NC(=S)N2CCNCC2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide?
The InChIKey is YAYSTJFWERCSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5OS/c1-27-17-7-6-13(22)12-15(17)18(14-4-2-3-5-16(14)23)25-19(20(27)29)26-21(30)28-10-8-24-9-11-28/h2-7,12,19,24H,8-11H2,1H3,(H,26,30).
What are the key properties of N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide?
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide has a molecular weight of 462.41 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 59714337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).