2-(2-carbamothioyl-4-chloroanilino)propanamide

C10H12ClN3OS — CID 62493509

IUPAC2-(2-carbamothioyl-4-chloroanilino)propanamide
SMILESCC(Nc1ccc(Cl)cc1C(N)=S)C(N)=O
InChIInChI=1S/C10H12ClN3OS/c1-5(9(12)15)14-8-3-2-6(11)4-7(8)10(13)16/h2-5,14H,1H3,(H2,12,15)(H2,13,16)
InChIKeyYVPFFQGTKQOZDF-UHFFFAOYSA-N
MW257.75 g/mol
LogP1.26
Rot. Bonds4

About 2-(2-carbamothioyl-4-chloroanilino)propanamide

2-(2-carbamothioyl-4-chloroanilino)propanamide (PubChem CID 62493509) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is 2-(2-carbamothioyl-4-chloroanilino)propanamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-4-chloroanilino)propanamide
PubChem CID62493509
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name2-(2-carbamothioyl-4-chloroanilino)propanamide
SMILESCC(Nc1ccc(Cl)cc1C(N)=S)C(N)=O
InChIInChI=1S/C10H12ClN3OS/c1-5(9(12)15)14-8-3-2-6(11)4-7(8)10(13)16/h2-5,14H,1H3,(H2,12,15)(H2,13,16)
InChIKeyYVPFFQGTKQOZDF-UHFFFAOYSA-N
XLogP1.26
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 51.26
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-bromo-5-chloroanilino)propanamide
CID 81281042
5-chloro-2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 62494698
2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
CID 106345658
5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide
CID 63010770
methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
CID 63674729
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide
CID 55080089
5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 62494206
2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide
CID 107928693
2-(4-chloroanilino)propanamide
CID 43085931
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
CID 61202417
2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide
CID 62493002

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-4-chloroanilino)propanamide?
The IUPAC name of 2-(2-carbamothioyl-4-chloroanilino)propanamide (CID 62493509) is 2-(2-carbamothioyl-4-chloroanilino)propanamide.
What is the SMILES notation for 2-(2-carbamothioyl-4-chloroanilino)propanamide?
The canonical SMILES for 2-(2-carbamothioyl-4-chloroanilino)propanamide is CC(Nc1ccc(Cl)cc1C(N)=S)C(N)=O.
What is the InChIKey of 2-(2-carbamothioyl-4-chloroanilino)propanamide?
The InChIKey is YVPFFQGTKQOZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-5(9(12)15)14-8-3-2-6(11)4-7(8)10(13)16/h2-5,14H,1H3,(H2,12,15)(H2,13,16).
What are the key properties of 2-(2-carbamothioyl-4-chloroanilino)propanamide?
2-(2-carbamothioyl-4-chloroanilino)propanamide has a molecular weight of 257.75 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-4-chloroanilino)propanamide is sourced from PubChem (CID 62493509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).