[3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium

C23H22N4OPS+ — CID 142255014

IUPAC[3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium
SMILESCN1C(=O)C(NC(=S)Nc2cccc([PH3+])c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H21N4OPS/c1-27-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)25-21(22(27)28)26-23(30)24-16-10-7-11-17(29)14-16/h2-14,21H,29H2,1H3,(H2,24,26,30)/p+1
InChIKeyTVTBRBBNKGIOHM-UHFFFAOYSA-O
MW433.50 g/mol
LogP3.05
Rot. Bonds3

About [3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium

[3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium (PubChem CID 142255014) has the molecular formula C23H22N4OPS+ and a molecular weight of 433.50 g/mol. Its IUPAC name is [3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium.

Molecular Properties

Compound Name[3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium
PubChem CID142255014
Molecular FormulaC23H22N4OPS+
Molecular Weight433.50 g/mol
Exact Mass433.12
IUPAC Name[3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium
SMILESCN1C(=O)C(NC(=S)Nc2cccc([PH3+])c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H21N4OPS/c1-27-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)25-21(22(27)28)26-23(30)24-16-10-7-11-17(29)14-16/h2-14,21H,29H2,1H3,(H2,24,26,30)/p+1
InChIKeyTVTBRBBNKGIOHM-UHFFFAOYSA-O
XLogP3.05
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

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-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714125
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11744572
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
CID 10455303
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 10411553
1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176508
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426
1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176474
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea
CID 59714302
1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 67796950

Frequently Asked Questions

What is the IUPAC name of [3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium?
The IUPAC name of [3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium (CID 142255014) is [3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium.
What is the SMILES notation for [3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium?
The canonical SMILES for [3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium is CN1C(=O)C(NC(=S)Nc2cccc([PH3+])c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of [3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium?
The InChIKey is TVTBRBBNKGIOHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N4OPS/c1-27-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)25-21(22(27)28)26-23(30)24-16-10-7-11-17(29)14-16/h2-14,21H,29H2,1H3,(H2,24,26,30)/p+1.
What are the key properties of [3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium?
[3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium has a molecular weight of 433.50 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]phenyl]phosphanium is sourced from PubChem (CID 142255014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).