N-[(butanoylamino)carbamothioyl]-2-methylbenzamide

C13H17N3O2S — CID 17340131

IUPACN-[(butanoylamino)carbamothioyl]-2-methylbenzamide
SMILESCCCC(=O)NNC(=S)NC(=O)c1ccccc1C
InChIInChI=1S/C13H17N3O2S/c1-3-6-11(17)15-16-13(19)14-12(18)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3,(H,15,17)(H2,14,16,18,19)
InChIKeyHRCBRFORPJGYIH-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.43
Rot. Bonds3

About N-[(butanoylamino)carbamothioyl]-2-methylbenzamide

N-[(butanoylamino)carbamothioyl]-2-methylbenzamide (PubChem CID 17340131) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[(butanoylamino)carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(butanoylamino)carbamothioyl]-2-methylbenzamide
PubChem CID17340131
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-[(butanoylamino)carbamothioyl]-2-methylbenzamide
SMILESCCCC(=O)NNC(=S)NC(=O)c1ccccc1C
InChIInChI=1S/C13H17N3O2S/c1-3-6-11(17)15-16-13(19)14-12(18)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3,(H,15,17)(H2,14,16,18,19)
InChIKeyHRCBRFORPJGYIH-UHFFFAOYSA-N
XLogP1.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N',4-N'-bis(2-methylbenzoyl)butanedihydrazide
CID 4630875
N-[(butanoylamino)carbamothioyl]-3-methylbenzamide
CID 17340116
N-[(hexanoylamino)carbamothioyl]-2-methoxybenzamide
CID 4955656
1-methyl-3-[(2-methylbenzoyl)amino]thiourea
CID 2731335
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
1-ethyl-3-[(2-methylbenzoyl)amino]thiourea
CID 4299886
N-(butan-2-ylcarbamothioyl)-2-methylbenzamide
CID 17137466
N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
CID 4930950
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950508
N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4659412
2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760826
2-bromo-N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 5087848

Frequently Asked Questions

What is the IUPAC name of N-[(butanoylamino)carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[(butanoylamino)carbamothioyl]-2-methylbenzamide (CID 17340131) is N-[(butanoylamino)carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[(butanoylamino)carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[(butanoylamino)carbamothioyl]-2-methylbenzamide is CCCC(=O)NNC(=S)NC(=O)c1ccccc1C.
What is the InChIKey of N-[(butanoylamino)carbamothioyl]-2-methylbenzamide?
The InChIKey is HRCBRFORPJGYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-6-11(17)15-16-13(19)14-12(18)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3,(H,15,17)(H2,14,16,18,19).
What are the key properties of N-[(butanoylamino)carbamothioyl]-2-methylbenzamide?
N-[(butanoylamino)carbamothioyl]-2-methylbenzamide has a molecular weight of 279.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(butanoylamino)carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 17340131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).