4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide

C17H26N2OS — CID 106788955

IUPAC4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
SMILESCCC1CCCCCN1Cc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C17H26N2OS/c1-3-14-7-5-4-6-10-19(14)12-13-8-9-15(17(18)21)16(11-13)20-2/h8-9,11,14H,3-7,10,12H2,1-2H3,(H2,18,21)
InChIKeySQMPUOWCEHWICA-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.48
Rot. Bonds5

About 4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide

4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106788955) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
PubChem CID106788955
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
SMILESCCC1CCCCCN1Cc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C17H26N2OS/c1-3-14-7-5-4-6-10-19(14)12-13-8-9-15(17(18)21)16(11-13)20-2/h8-9,11,14H,3-7,10,12H2,1-2H3,(H2,18,21)
InChIKeySQMPUOWCEHWICA-UHFFFAOYSA-N
XLogP3.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 83046047
1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 106788713
5-[(2-ethylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 65338983
2-methoxy-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 106793710
2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane
CID 116638601
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine
CID 54971394
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 106789100
N-[[4-[(2-ethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]propan-2-amine
CID 84745826
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-2-yl]methanol
CID 106785288

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide (CID 106788955) is 4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide is CCC1CCCCCN1Cc1ccc(C(N)=S)c(OC)c1.
What is the InChIKey of 4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is SQMPUOWCEHWICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-3-14-7-5-4-6-10-19(14)12-13-8-9-15(17(18)21)16(11-13)20-2/h8-9,11,14H,3-7,10,12H2,1-2H3,(H2,18,21).
What are the key properties of 4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide?
4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 306.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106788955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).