2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide

C13H19N3OS — CID 107928693

IUPAC2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide
SMILESCCNC(=O)C(C)Nc1ccc(C)cc1C(N)=S
InChIInChI=1S/C13H19N3OS/c1-4-15-13(17)9(3)16-11-6-5-8(2)7-10(11)12(14)18/h5-7,9,16H,4H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyLGBVSNANYVZGAW-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.57
Rot. Bonds5

About 2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide

2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide (PubChem CID 107928693) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide
PubChem CID107928693
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide
SMILESCCNC(=O)C(C)Nc1ccc(C)cc1C(N)=S
InChIInChI=1S/C13H19N3OS/c1-4-15-13(17)9(3)16-11-6-5-8(2)7-10(11)12(14)18/h5-7,9,16H,4H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyLGBVSNANYVZGAW-UHFFFAOYSA-N
XLogP1.57
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.57
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-(2-carbamothioyl-4-methylanilino)-N-(2-methoxyethyl)propanamide
CID 107929244
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 107929010
2-(2-cyano-5-methylanilino)-N-ethylpropanamide
CID 62307281
2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
CID 114017059
2-(2-carbamothioyl-4-chloroanilino)propanamide
CID 62493509
4-amino-3-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzamide
CID 63356519
2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide
CID 114017041
5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide
CID 107929284
5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 61478582
2-(2-amino-4-fluoroanilino)-N-ethylpropanamide
CID 61476098
2-(3,5-dimethylanilino)-N-ethylpropanamide
CID 43086091

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide?
The IUPAC name of 2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide (CID 107928693) is 2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide.
What is the SMILES notation for 2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide?
The canonical SMILES for 2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide is CCNC(=O)C(C)Nc1ccc(C)cc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide?
The InChIKey is LGBVSNANYVZGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-4-15-13(17)9(3)16-11-6-5-8(2)7-10(11)12(14)18/h5-7,9,16H,4H2,1-3H3,(H2,14,18)(H,15,17).
What are the key properties of 2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide?
2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide has a molecular weight of 265.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide is sourced from PubChem (CID 107928693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).