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

C24H19Cl2FN4OS — CID 59713797

IUPAC1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCN1C(=O)C(NC(=S)NCc2ccc(F)cc2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C24H19Cl2FN4OS/c1-31-20-11-8-15(25)12-18(20)21(17-4-2-3-5-19(17)26)29-22(23(31)32)30-24(33)28-13-14-6-9-16(27)10-7-14/h2-12,22H,13H2,1H3,(H2,28,30,33)
InChIKeyGQBUIYXNTMYKJZ-UHFFFAOYSA-N
MW501.41 g/mol
LogP4.94
Rot. Bonds4

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 59713797) has the molecular formula C24H19Cl2FN4OS and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID59713797
Molecular FormulaC24H19Cl2FN4OS
Molecular Weight501.41 g/mol
Exact Mass500.06
IUPAC Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCN1C(=O)C(NC(=S)NCc2ccc(F)cc2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C24H19Cl2FN4OS/c1-31-20-11-8-15(25)12-18(20)21(17-4-2-3-5-19(17)26)29-22(23(31)32)30-24(33)28-13-14-6-9-16(27)10-7-14/h2-12,22H,13H2,1H3,(H2,28,30,33)
InChIKeyGQBUIYXNTMYKJZ-UHFFFAOYSA-N
XLogP4.94
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-fluorophenyl)methyl]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-[2-(2-chlorophenyl)ethyl]thiourea
CID 59714358
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea
CID 59714513
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 59714391
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-methylphenyl)ethyl]thiourea
CID 59713567
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 59713912
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
CID 59713696
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea
CID 59714584
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-[4-chloro-2-(dimethylamino)phenyl]thiourea
CID 10128822
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
CID 59714337
4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
CID 59713691

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-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea (CID 59713797) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea is CN1C(=O)C(NC(=S)NCc2ccc(F)cc2)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-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is GQBUIYXNTMYKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN4OS/c1-31-20-11-8-15(25)12-18(20)21(17-4-2-3-5-19(17)26)29-22(23(31)32)30-24(33)28-13-14-6-9-16(27)10-7-14/h2-12,22H,13H2,1H3,(H2,28,30,33).
What are the key properties of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 501.41 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 59713797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).