2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide

C13H19N3OS — CID 54948273

IUPAC2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide
SMILESCCN(CC(=O)NC)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C13H19N3OS/c1-4-16(8-12(17)15-3)11-6-5-10(13(14)18)7-9(11)2/h5-7H,4,8H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyQYQHDYYOIVDJFW-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.20
Rot. Bonds5

About 2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide

2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide (PubChem CID 54948273) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide
PubChem CID54948273
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide
SMILESCCN(CC(=O)NC)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C13H19N3OS/c1-4-16(8-12(17)15-3)11-6-5-10(13(14)18)7-9(11)2/h5-7H,4,8H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyQYQHDYYOIVDJFW-UHFFFAOYSA-N
XLogP1.20
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide
CID 114481737
4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815
2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide
CID 63087465
2-[4-[(tert-butylamino)methyl]-N-ethyl-2-methylanilino]-N-methylacetamide
CID 62120854
3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
CID 60930072
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60930184
1-[4-(diethylamino)-3-methylphenyl]ethanone
CID 82054352
3-(4-carbamoyl-N-ethyl-2-methylanilino)propanoic acid
CID 61009879
2-[4-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 55244982
2-[4-(aminomethyl)-N-ethyl-2-methylanilino]acetamide
CID 103103281
2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide
CID 107108068
2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
CID 54984391

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide?
The IUPAC name of 2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide (CID 54948273) is 2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide.
What is the SMILES notation for 2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide?
The canonical SMILES for 2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide is CCN(CC(=O)NC)c1ccc(C(N)=S)cc1C.
What is the InChIKey of 2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide?
The InChIKey is QYQHDYYOIVDJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-4-16(8-12(17)15-3)11-6-5-10(13(14)18)7-9(11)2/h5-7H,4,8H2,1-3H3,(H2,14,18)(H,15,17).
What are the key properties of 2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide?
2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide has a molecular weight of 265.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide is sourced from PubChem (CID 54948273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).