N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide

C25H25N3O2S — CID 17149440

IUPACN-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25N3O2S/c1-2-3-17-26-24(30)21-11-7-8-12-22(21)27-25(31)28-23(29)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-16H,2-3,17H2,1H3,(H,26,30)(H2,27,28,29,31)
InChIKeySOKGCSMZHHNQAG-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.01
Rot. Bonds7

About N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide

N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide (PubChem CID 17149440) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
PubChem CID17149440
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25N3O2S/c1-2-3-17-26-24(30)21-11-7-8-12-22(21)27-25(31)28-23(29)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-16H,2-3,17H2,1H3,(H,26,30)(H2,27,28,29,31)
InChIKeySOKGCSMZHHNQAG-UHFFFAOYSA-N
XLogP5.01
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 4949530
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
N-butyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17149477
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178653
2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4945518
N-butyl-4-phenylbenzamide
CID 3637649
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
2-[(4-fluorobenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17150463
N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17351313
N-(2-hydroxyethyl)-2-[(4-methoxybenzoyl)carbamothioylamino]benzamide
CID 17351262

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide (CID 17149440) is N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide is CCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide?
The InChIKey is SOKGCSMZHHNQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-2-3-17-26-24(30)21-11-7-8-12-22(21)27-25(31)28-23(29)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-16H,2-3,17H2,1H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide?
N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide has a molecular weight of 431.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17149440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).