1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea

C24H28N4O2S — CID 59714066

IUPAC1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NC1N=C(C2CCCCC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C24H28N4O2S/c1-28-19-14-8-6-12-17(19)21(16-10-4-3-5-11-16)26-22(23(28)29)27-24(31)25-18-13-7-9-15-20(18)30-2/h6-9,12-16,22H,3-5,10-11H2,1-2H3,(H2,25,27,31)
InChIKeyWWIGXMFUCHYEOV-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.35
Rot. Bonds4

About 1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea

1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea (PubChem CID 59714066) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea
PubChem CID59714066
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NC1N=C(C2CCCCC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C24H28N4O2S/c1-28-19-14-8-6-12-17(19)21(16-10-4-3-5-11-16)26-22(23(28)29)27-24(31)25-18-13-7-9-15-20(18)30-2/h6-9,12-16,22H,3-5,10-11H2,1-2H3,(H2,25,27,31)
InChIKeyWWIGXMFUCHYEOV-UHFFFAOYSA-N
XLogP4.35
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714125
1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(4-methoxy-2-methylphenyl)urea
CID 59714393
2-amino-N-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-phenylpropanamide
CID 19424604
1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714368
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea
CID 15167831
5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide
CID 54066205
2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane
CID 142099917
N-[(2-methoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 804772
1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 75176500
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea
CID 59714427
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-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea (CID 59714066) is 1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NC1N=C(C2CCCCC2)c2ccccc2N(C)C1=O.
What is the InChIKey of 1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea?
The InChIKey is WWIGXMFUCHYEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-28-19-14-8-6-12-17(19)21(16-10-4-3-5-11-16)26-22(23(28)29)27-24(31)25-18-13-7-9-15-20(18)30-2/h6-9,12-16,22H,3-5,10-11H2,1-2H3,(H2,25,27,31).
What are the key properties of 1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea?
1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea has a molecular weight of 436.58 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 59714066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).