N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide

C12H15N3O2S — CID 60863237

IUPACN-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide
SMILESNC(=O)CCCNC(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H15N3O2S/c13-10(16)2-1-7-15-12(17)9-5-3-8(4-6-9)11(14)18/h3-6H,1-2,7H2,(H2,13,16)(H2,14,18)(H,15,17)
InChIKeyJPPOFEGJUSWBOG-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.32
Rot. Bonds6

About N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide

N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide (PubChem CID 60863237) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide
PubChem CID60863237
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide
SMILESNC(=O)CCCNC(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H15N3O2S/c13-10(16)2-1-7-15-12(17)9-5-3-8(4-6-9)11(14)18/h3-6H,1-2,7H2,(H2,13,16)(H2,14,18)(H,15,17)
InChIKeyJPPOFEGJUSWBOG-UHFFFAOYSA-N
XLogP0.32
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.32
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

4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide
CID 63591382
N-(4-amino-4-oxobutyl)-4-hydrazinylbenzamide
CID 62237082
5-[[2-(4-carbamothioylphenyl)acetyl]amino]pentanamide
CID 106237086
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220
4-carbamothioyl-N-[3-(diethylamino)propyl]benzamide
CID 24690011
N-(4-amino-4-sulfanylidenebutyl)benzamide
CID 62666024
N-(4-amino-4-oxobutyl)-6-oxo-1H-pyridine-3-carboxamide
CID 47189186
4-carbamothioyl-N-[2-(dimethylamino)ethyl]benzamide
CID 24701967
N-(5-amino-5-oxopentyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106240158
4-[(3-amino-3-oxopropyl)carbamoyl]benzoic acid
CID 43553914
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
4-carbamothioyl-N-(2,2-difluoroethyl)benzamide
CID 79140293

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide (CID 60863237) is N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide is NC(=O)CCCNC(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide?
The InChIKey is JPPOFEGJUSWBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-10(16)2-1-7-15-12(17)9-5-3-8(4-6-9)11(14)18/h3-6H,1-2,7H2,(H2,13,16)(H2,14,18)(H,15,17).
What are the key properties of N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide?
N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide has a molecular weight of 265.34 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide is sourced from PubChem (CID 60863237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).