1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea

C19H15Cl2N7OS — CID 59713699

IUPAC1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESCN1C(=O)C(NC(=S)Nc2ncn[nH]2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C19H15Cl2N7OS/c1-28-14-7-6-10(20)8-12(14)15(11-4-2-3-5-13(11)21)24-16(17(28)29)25-19(30)26-18-22-9-23-27-18/h2-9,16H,1H3,(H3,22,23,25,26,27,30)
InChIKeyFWPOTEBOFVXBRN-UHFFFAOYSA-N
MW460.35 g/mol
LogP3.24
Rot. Bonds3

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea (PubChem CID 59713699) has the molecular formula C19H15Cl2N7OS and a molecular weight of 460.35 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea.

Molecular Properties

Compound Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea
PubChem CID59713699
Molecular FormulaC19H15Cl2N7OS
Molecular Weight460.35 g/mol
Exact Mass459.04
IUPAC Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESCN1C(=O)C(NC(=S)Nc2ncn[nH]2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C19H15Cl2N7OS/c1-28-14-7-6-10(20)8-12(14)15(11-4-2-3-5-13(11)21)24-16(17(28)29)25-19(30)26-18-22-9-23-27-18/h2-9,16H,1H3,(H3,22,23,25,26,27,30)
InChIKeyFWPOTEBOFVXBRN-UHFFFAOYSA-N
XLogP3.24
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea
CID 59714302
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)thiourea
CID 59713835
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea
CID 59714293
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea
CID 10128822
1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
CID 59713574
1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
CID 59713799
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)ethyl]thiourea
CID 59714358
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 59713797
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
CID 59714337
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea
CID 59714021
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(phenoxymethyl)-2-pyridinyl]thiourea
CID 59713782
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea
CID 59714513

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea?
The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea (CID 59713699) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea.
What is the SMILES notation for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea?
The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea is CN1C(=O)C(NC(=S)Nc2ncn[nH]2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea?
The InChIKey is FWPOTEBOFVXBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N7OS/c1-28-14-7-6-10(20)8-12(14)15(11-4-2-3-5-13(11)21)24-16(17(28)29)25-19(30)26-18-22-9-23-27-18/h2-9,16H,1H3,(H3,22,23,25,26,27,30).
What are the key properties of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea?
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea has a molecular weight of 460.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1H-1,2,4-triazol-5-yl)thiourea is sourced from PubChem (CID 59713699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).