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

C24H22N4O2S — CID 59714125

IUPAC1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCOc1ccccc1NC(=S)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C24H22N4O2S/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/h3-15,22H,1-2H3,(H2,25,27,31)
InChIKeyLOAUFOHQHWGYNA-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.82
Rot. Bonds4

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

1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (PubChem CID 59714125) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
PubChem CID59714125
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCOc1ccccc1NC(=S)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C24H22N4O2S/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/h3-15,22H,1-2H3,(H2,25,27,31)
InChIKeyLOAUFOHQHWGYNA-UHFFFAOYSA-N
XLogP3.82
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea
CID 15167831
1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714368
1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea
CID 59714066
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426
1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 75176500
1-(2-methoxy-5-nitrophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 154812393
1-(2-methoxy-5-nitrophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176526
[3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium
CID 142255014
1-(2-bromophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176498
1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 10047467
1-(2-bromophenyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714155
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (CID 59714125) is 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is COc1ccccc1NC(=S)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The InChIKey is LOAUFOHQHWGYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/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/h3-15,22H,1-2H3,(H2,25,27,31).
What are the key properties of 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea has a molecular weight of 430.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is sourced from PubChem (CID 59714125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).