2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide

C15H23N3O2S — CID 62970203

IUPAC2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)N(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H23N3O2S/c1-11(15(19)17-8-5-9-20-3)18(2)13-7-4-6-12(10-13)14(16)21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,16,21)(H,17,19)
InChIKeyXGWICPZDCYLTHA-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.30
Rot. Bonds8

About 2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide

2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide (PubChem CID 62970203) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide
PubChem CID62970203
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)N(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H23N3O2S/c1-11(15(19)17-8-5-9-20-3)18(2)13-7-4-6-12(10-13)14(16)21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,16,21)(H,17,19)
InChIKeyXGWICPZDCYLTHA-UHFFFAOYSA-N
XLogP1.30
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide
CID 62970909
2-(3-cyano-N-methylanilino)-N-(3-methoxypropyl)propanamide
CID 62982263
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
3-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 107895714
2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969637
2-[[3-(aminomethyl)phenyl]methyl-methylamino]-N-(3-methoxypropyl)propanamide
CID 43248778
2-[(3-carbamothioylphenyl)methyl-methylamino]-N-propylpropanamide
CID 62966542
2-(3-amino-N-methylanilino)-N-(3-methylbutyl)propanamide
CID 61295832
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
(2S)-N-(3-methoxypropyl)-2-(N-methylsulfonylanilino)propanamide
CID 2289786
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide?
The IUPAC name of 2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide (CID 62970203) is 2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)N(C)c1cccc(C(N)=S)c1.
What is the InChIKey of 2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide?
The InChIKey is XGWICPZDCYLTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11(15(19)17-8-5-9-20-3)18(2)13-7-4-6-12(10-13)14(16)21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,16,21)(H,17,19).
What are the key properties of 2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide?
2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide has a molecular weight of 309.44 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 62970203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).