2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide

C15H22N2O2S — CID 107854485

IUPAC2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)NCCc1cccc(OC)c1)C(N)=S
InChIInChI=1S/C15H22N2O2S/c1-4-15(2,13(16)20)14(18)17-9-8-11-6-5-7-12(10-11)19-3/h5-7,10H,4,8-9H2,1-3H3,(H2,16,20)(H,17,18)
InChIKeyVOWJPGCCIJTNHE-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.06
Rot. Bonds7

About 2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide

2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide (PubChem CID 107854485) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide
PubChem CID107854485
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)NCCc1cccc(OC)c1)C(N)=S
InChIInChI=1S/C15H22N2O2S/c1-4-15(2,13(16)20)14(18)17-9-8-11-6-5-7-12(10-11)19-3/h5-7,10H,4,8-9H2,1-3H3,(H2,16,20)(H,17,18)
InChIKeyVOWJPGCCIJTNHE-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.06
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-amino-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide
CID 107842874
2-cyano-2-ethyl-N-[2-(3-methoxyphenyl)ethyl]butanamide
CID 107853084
2-amino-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22690352
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
2-(5-methoxy-1H-indol-3-yl)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 113210171
N-(3-fluorophenyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964406
N-(4-acetylphenyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964399
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
N-(5-chloro-2-methylphenyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964386
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 107843109
1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108900991

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide (CID 107854485) is 2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide is CCC(C)(C(=O)NCCc1cccc(OC)c1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide?
The InChIKey is VOWJPGCCIJTNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-15(2,13(16)20)14(18)17-9-8-11-6-5-7-12(10-11)19-3/h5-7,10H,4,8-9H2,1-3H3,(H2,16,20)(H,17,18).
What are the key properties of 2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide?
2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide has a molecular weight of 294.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide is sourced from PubChem (CID 107854485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).