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

C23H20N4OS — CID 15167831

IUPAC1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea
SMILESCN1C(=O)C(NC(=S)Nc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H20N4OS/c1-27-19-15-9-8-14-18(19)20(16-10-4-2-5-11-16)25-21(22(27)28)26-23(29)24-17-12-6-3-7-13-17/h2-15,21H,1H3,(H2,24,26,29)
InChIKeyBSGULOTVQPJBBG-UHFFFAOYSA-N
MW400.51 g/mol
LogP3.81
Rot. Bonds3

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

1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea (PubChem CID 15167831) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea
PubChem CID15167831
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea
SMILESCN1C(=O)C(NC(=S)Nc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H20N4OS/c1-27-19-15-9-8-14-18(19)20(16-10-4-2-5-11-16)25-21(22(27)28)26-23(29)24-17-12-6-3-7-13-17/h2-15,21H,1H3,(H2,24,26,29)
InChIKeyBSGULOTVQPJBBG-UHFFFAOYSA-N
XLogP3.81
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.81
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

[3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium
CID 142255014
1-(2-ethylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714368
1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714125
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176508
1-(2-bromophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176498
1-(2-fluorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 93113787
3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 89225778
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11744572
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea
CID 59714302
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
CID 10455303

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea?
The IUPAC name of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea (CID 15167831) is 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea?
The canonical SMILES for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea is CN1C(=O)C(NC(=S)Nc2ccccc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea?
The InChIKey is BSGULOTVQPJBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-27-19-15-9-8-14-18(19)20(16-10-4-2-5-11-16)25-21(22(27)28)26-23(29)24-17-12-6-3-7-13-17/h2-15,21H,1H3,(H2,24,26,29).
What are the key properties of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea?
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea has a molecular weight of 400.51 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea is sourced from PubChem (CID 15167831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).