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

C24H27ClN4OS — CID 59714652

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea
SMILESCC1CCCC(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)C1
InChIInChI=1S/C24H27ClN4OS/c1-15-7-6-10-18(13-15)26-24(31)28-22-23(30)29(2)20-12-11-17(25)14-19(20)21(27-22)16-8-4-3-5-9-16/h3-5,8-9,11-12,14-15,18,22H,6-7,10,13H2,1-2H3,(H2,26,28,31)
InChIKeyHPDJVJMWIWABTQ-UHFFFAOYSA-N
MW455.03 g/mol
LogP4.52
Rot. Bonds3

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

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea (PubChem CID 59714652) has the molecular formula C24H27ClN4OS and a molecular weight of 455.03 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea
PubChem CID59714652
Molecular FormulaC24H27ClN4OS
Molecular Weight455.03 g/mol
Exact Mass454.16
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea
SMILESCC1CCCC(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)C1
InChIInChI=1S/C24H27ClN4OS/c1-15-7-6-10-18(13-15)26-24(31)28-22-23(30)29(2)20-12-11-17(25)14-19(20)21(27-22)16-8-4-3-5-9-16/h3-5,8-9,11-12,14-15,18,22H,6-7,10,13H2,1-2H3,(H2,26,28,31)
InChIKeyHPDJVJMWIWABTQ-UHFFFAOYSA-N
XLogP4.52
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.03
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea (CID 59714652) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea is CC1CCCC(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)C1.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea?
The InChIKey is HPDJVJMWIWABTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4OS/c1-15-7-6-10-18(13-15)26-24(31)28-22-23(30)29(2)20-12-11-17(25)14-19(20)21(27-22)16-8-4-3-5-9-16/h3-5,8-9,11-12,14-15,18,22H,6-7,10,13H2,1-2H3,(H2,26,28,31).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea has a molecular weight of 455.03 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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-(3-methylcyclohexyl)thiourea is sourced from PubChem (CID 59714652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).