N-[(4-anilinophenyl)carbamothioyl]butanamide

C17H19N3OS — CID 916622

IUPACN-[(4-anilinophenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H19N3OS/c1-2-6-16(21)20-17(22)19-15-11-9-14(10-12-15)18-13-7-4-3-5-8-13/h3-5,7-12,18H,2,6H2,1H3,(H2,19,20,21,22)
InChIKeyVXNXMGOTUSDQQD-UHFFFAOYSA-N
MW313.43 g/mol
LogP4.04
Rot. Bonds5

About N-[(4-anilinophenyl)carbamothioyl]butanamide

N-[(4-anilinophenyl)carbamothioyl]butanamide (PubChem CID 916622) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[(4-anilinophenyl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(4-anilinophenyl)carbamothioyl]butanamide
PubChem CID916622
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC NameN-[(4-anilinophenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H19N3OS/c1-2-6-16(21)20-17(22)19-15-11-9-14(10-12-15)18-13-7-4-3-5-8-13/h3-5,7-12,18H,2,6H2,1H3,(H2,19,20,21,22)
InChIKeyVXNXMGOTUSDQQD-UHFFFAOYSA-N
XLogP4.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 54.04
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

N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 823741
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4942197
(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682943
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209

Frequently Asked Questions

What is the IUPAC name of N-[(4-anilinophenyl)carbamothioyl]butanamide?
The IUPAC name of N-[(4-anilinophenyl)carbamothioyl]butanamide (CID 916622) is N-[(4-anilinophenyl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(4-anilinophenyl)carbamothioyl]butanamide?
The canonical SMILES for N-[(4-anilinophenyl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N-[(4-anilinophenyl)carbamothioyl]butanamide?
The InChIKey is VXNXMGOTUSDQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-2-6-16(21)20-17(22)19-15-11-9-14(10-12-15)18-13-7-4-3-5-8-13/h3-5,7-12,18H,2,6H2,1H3,(H2,19,20,21,22).
What are the key properties of N-[(4-anilinophenyl)carbamothioyl]butanamide?
N-[(4-anilinophenyl)carbamothioyl]butanamide has a molecular weight of 313.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-anilinophenyl)carbamothioyl]butanamide is sourced from PubChem (CID 916622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).