1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea

C21H19ClN6OS — CID 90992923

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
SMILESCc1cc(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)n[nH]1
InChIInChI=1S/C21H19ClN6OS/c1-12-10-17(27-26-12)23-21(30)25-19-20(29)28(2)16-9-8-14(22)11-15(16)18(24-19)13-6-4-3-5-7-13/h3-11,19H,1-2H3,(H3,23,25,26,27,30)
InChIKeyINLKXBKLVBBLCF-UHFFFAOYSA-N
MW438.94 g/mol
LogP3.50
Rot. Bonds3

About 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea (PubChem CID 90992923) has the molecular formula C21H19ClN6OS and a molecular weight of 438.94 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
PubChem CID90992923
Molecular FormulaC21H19ClN6OS
Molecular Weight438.94 g/mol
Exact Mass438.10
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
SMILESCc1cc(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)n[nH]1
InChIInChI=1S/C21H19ClN6OS/c1-12-10-17(27-26-12)23-21(30)25-19-20(29)28(2)16-9-8-14(22)11-15(16)18(24-19)13-6-4-3-5-7-13/h3-11,19H,1-2H3,(H3,23,25,26,27,30)
InChIKeyINLKXBKLVBBLCF-UHFFFAOYSA-N
XLogP3.50
TPSA85.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-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

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea (CID 90992923) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea is Cc1cc(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)n[nH]1.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The InChIKey is INLKXBKLVBBLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6OS/c1-12-10-17(27-26-12)23-21(30)25-19-20(29)28(2)16-9-8-14(22)11-15(16)18(24-19)13-6-4-3-5-7-13/h3-11,19H,1-2H3,(H3,23,25,26,27,30).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea has a molecular weight of 438.94 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea is sourced from PubChem (CID 90992923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).