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

C25H24N4O2S — CID 167158940

IUPAC[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea
SMILESCOc1ccc(CN2C(=O)C(C)(NC(N)=S)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C25H24N4O2S/c1-25(28-24(26)32)23(30)29(16-17-12-14-19(31-2)15-13-17)21-11-7-6-10-20(21)22(27-25)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H3,26,28,32)
InChIKeySQPSSQFYGCDPDB-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.63
Rot. Bonds5

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

[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea (PubChem CID 167158940) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea
PubChem CID167158940
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea
SMILESCOc1ccc(CN2C(=O)C(C)(NC(N)=S)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C25H24N4O2S/c1-25(28-24(26)32)23(30)29(16-17-12-14-19(31-2)15-13-17)21-11-7-6-10-20(21)22(27-25)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H3,26,28,32)
InChIKeySQPSSQFYGCDPDB-UHFFFAOYSA-N
XLogP3.63
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea (CID 167158940) is [1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea is COc1ccc(CN2C(=O)C(C)(NC(N)=S)N=C(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea?
The InChIKey is SQPSSQFYGCDPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-25(28-24(26)32)23(30)29(16-17-12-14-19(31-2)15-13-17)21-11-7-6-10-20(21)22(27-25)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H3,26,28,32).
What are the key properties of [1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea?
[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea has a molecular weight of 444.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea is sourced from PubChem (CID 167158940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).