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

C25H24N4OS — CID 59714368

IUPAC1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCCc1ccccc1NC(=S)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H24N4OS/c1-3-17-11-7-9-15-20(17)26-25(31)28-23-24(30)29(2)21-16-10-8-14-19(21)22(27-23)18-12-5-4-6-13-18/h4-16,23H,3H2,1-2H3,(H2,26,28,31)
InChIKeyJLVZNDBIFFAJAY-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.38
Rot. Bonds4

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

1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (PubChem CID 59714368) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
PubChem CID59714368
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCCc1ccccc1NC(=S)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H24N4OS/c1-3-17-11-7-9-15-20(17)26-25(31)28-23-24(30)29(2)21-16-10-8-14-19(21)22(27-23)18-12-5-4-6-13-18/h4-16,23H,3H2,1-2H3,(H2,26,28,31)
InChIKeyJLVZNDBIFFAJAY-UHFFFAOYSA-N
XLogP4.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

L 365260
CID 5311201
1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
CID 5279172
1-((R)-5-Cyclohexyl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 9953071
Compound E
CID 11306390
5-Phenyl-1-(piperidin-4-yl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 13336285
2-(((3,5-difluorophenyl)acetyl)amino)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 22312320
CID 104929
CID 104929
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10322988
2-{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-N,N-diethyl-acetamide
CID 10369336
1-(4-Chloro-phenyl)-3-{1-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl}-urea
CID 10392653
1-(4-Chloro-phenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-urea
CID 10414170
(S)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(2-chlorophenyl)-urea
CID 10477146

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The IUPAC name of 1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (CID 59714368) is 1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The canonical SMILES for 1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is CCc1ccccc1NC(=S)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of 1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The InChIKey is JLVZNDBIFFAJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-3-17-11-7-9-15-20(17)26-25(31)28-23-24(30)29(2)21-16-10-8-14-19(21)22(27-23)18-12-5-4-6-13-18/h4-16,23H,3H2,1-2H3,(H2,26,28,31).
What are the key properties of 1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea has a molecular weight of 428.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is sourced from PubChem (CID 59714368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).