2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide

C13H19N3OS — CID 107107885

IUPAC2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
SMILESCc1cccc(C(N)=S)c1NCC(=O)NC(C)C
InChIInChI=1S/C13H19N3OS/c1-8(2)16-11(17)7-15-12-9(3)5-4-6-10(12)13(14)18/h4-6,8,15H,7H2,1-3H3,(H2,14,18)(H,16,17)
InChIKeyRVNALXJPQIJXPX-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.57
Rot. Bonds5

About 2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide

2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide (PubChem CID 107107885) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
PubChem CID107107885
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
SMILESCc1cccc(C(N)=S)c1NCC(=O)NC(C)C
InChIInChI=1S/C13H19N3OS/c1-8(2)16-11(17)7-15-12-9(3)5-4-6-10(12)13(14)18/h4-6,8,15H,7H2,1-3H3,(H2,14,18)(H,16,17)
InChIKeyRVNALXJPQIJXPX-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-6-methylanilino)-N-methylacetamide
CID 107107850
2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide
CID 107108536
2-(2-methyl-6-propan-2-ylanilino)-N-propan-2-ylacetamide
CID 108992863
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide
CID 107108165
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide
CID 80512381
3-(2-carbamothioyl-6-methylanilino)-N,N-diethylpropanamide
CID 107108556
2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
CID 81286543

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide (CID 107107885) is 2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide is Cc1cccc(C(N)=S)c1NCC(=O)NC(C)C.
What is the InChIKey of 2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide?
The InChIKey is RVNALXJPQIJXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8(2)16-11(17)7-15-12-9(3)5-4-6-10(12)13(14)18/h4-6,8,15H,7H2,1-3H3,(H2,14,18)(H,16,17).
What are the key properties of 2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide?
2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide 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-6-methylanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 107107885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).