2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide

C12H16N4O2S — CID 62970909

IUPAC2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide
SMILESCC(C(=O)NC(N)=O)N(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H16N4O2S/c1-7(11(17)15-12(14)18)16(2)9-5-3-4-8(6-9)10(13)19/h3-7H,1-2H3,(H2,13,19)(H3,14,15,17,18)
InChIKeyVQXBMXSLEUSQIZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.34
Rot. Bonds4

About 2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide

2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide (PubChem CID 62970909) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide.

Molecular Properties

Compound Name2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide
PubChem CID62970909
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide
SMILESCC(C(=O)NC(N)=O)N(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H16N4O2S/c1-7(11(17)15-12(14)18)16(2)9-5-3-4-8(6-9)10(13)19/h3-7H,1-2H3,(H2,13,19)(H3,14,15,17,18)
InChIKeyVQXBMXSLEUSQIZ-UHFFFAOYSA-N
XLogP0.34
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide
CID 62970203
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518726
3-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 107895714
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969637
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564
N-(3-carbamothioylphenyl)-2-(2-hydroxyphenyl)-N-methylacetamide
CID 80722470
N-(4-carbamothioylphenyl)-3-(dimethylamino)benzamide
CID 43329185
N-(3-carbamothioylphenyl)-3,5-dihydroxy-N-methylbenzamide
CID 107703258
(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride
CID 86675966
N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 55141561

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide?
The IUPAC name of 2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide (CID 62970909) is 2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide.
What is the SMILES notation for 2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide?
The canonical SMILES for 2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide is CC(C(=O)NC(N)=O)N(C)c1cccc(C(N)=S)c1.
What is the InChIKey of 2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide?
The InChIKey is VQXBMXSLEUSQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-7(11(17)15-12(14)18)16(2)9-5-3-4-8(6-9)10(13)19/h3-7H,1-2H3,(H2,13,19)(H3,14,15,17,18).
What are the key properties of 2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide?
2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide has a molecular weight of 280.35 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide is sourced from PubChem (CID 62970909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).