N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide

C13H17N3O2S — CID 46760838

IUPACN-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(C)=O)c1C
InChIInChI=1S/C13H17N3O2S/c1-4-12(18)15-10-6-5-7-11(8(10)2)16-13(19)14-9(3)17/h5-7H,4H2,1-3H3,(H,15,18)(H2,14,16,17,19)
InChIKeyWFPKYWHQFKRPKA-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.18
Rot. Bonds3

About N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide

N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide (PubChem CID 46760838) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
PubChem CID46760838
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(C)=O)c1C
InChIInChI=1S/C13H17N3O2S/c1-4-12(18)15-10-6-5-7-11(8(10)2)16-13(19)14-9(3)17/h5-7H,4H2,1-3H3,(H,15,18)(H2,14,16,17,19)
InChIKeyWFPKYWHQFKRPKA-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760826
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760837
propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 46760847
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
CID 46760834
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 46760897
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
N-[(2-methylphenyl)carbamothioyl]propanamide
CID 884642
N-(2-acetamidophenyl)propanamide
CID 885895

Frequently Asked Questions

What is the IUPAC name of N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide?
The IUPAC name of N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide (CID 46760838) is N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide.
What is the SMILES notation for N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide?
The canonical SMILES for N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide is CCC(=O)Nc1cccc(NC(=S)NC(C)=O)c1C.
What is the InChIKey of N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide?
The InChIKey is WFPKYWHQFKRPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-12(18)15-10-6-5-7-11(8(10)2)16-13(19)14-9(3)17/h5-7H,4H2,1-3H3,(H,15,18)(H2,14,16,17,19).
What are the key properties of N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide?
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide has a molecular weight of 279.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide is sourced from PubChem (CID 46760838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).