2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide

C24H23N3O2S — CID 4945518

IUPAC2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23N3O2S/c1-16(2)25-23(29)20-10-6-7-11-21(20)26-24(30)27-22(28)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,25,29)(H2,26,27,28,30)
InChIKeyQHNFTGQFMKTWOD-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.62
Rot. Bonds5

About 2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide

2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (PubChem CID 4945518) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
PubChem CID4945518
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23N3O2S/c1-16(2)25-23(29)20-10-6-7-11-21(20)26-24(30)27-22(28)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,25,29)(H2,26,27,28,30)
InChIKeyQHNFTGQFMKTWOD-UHFFFAOYSA-N
XLogP4.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 4949530
methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178567
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 17149440
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17151378
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (CID 4945518) is 2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The InChIKey is QHNFTGQFMKTWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-16(2)25-23(29)20-10-6-7-11-21(20)26-24(30)27-22(28)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,25,29)(H2,26,27,28,30).
What are the key properties of 2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide has a molecular weight of 417.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4945518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).