5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide

C17H25NO2S — CID 65344197

IUPAC5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(COC2CC(C)CC(C)C2)cc1C(N)=S
InChIInChI=1S/C17H25NO2S/c1-11-6-12(2)8-14(7-11)20-10-13-4-5-16(19-3)15(9-13)17(18)21/h4-5,9,11-12,14H,6-8,10H2,1-3H3,(H2,18,21)
InChIKeyKABICCVATZVLML-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.67
Rot. Bonds5

About 5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide

5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide (PubChem CID 65344197) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide
PubChem CID65344197
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(COC2CC(C)CC(C)C2)cc1C(N)=S
InChIInChI=1S/C17H25NO2S/c1-11-6-12(2)8-14(7-11)20-10-13-4-5-16(19-3)15(9-13)17(18)21/h4-5,9,11-12,14H,6-8,10H2,1-3H3,(H2,18,21)
InChIKeyKABICCVATZVLML-UHFFFAOYSA-N
XLogP3.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.67
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

5-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 65344143
2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 64728595
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 106789100
2-methoxy-5-(octoxymethyl)benzenecarbothioamide
CID 65344193
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide
CID 64737082
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
[3-(3,5-dimethylcyclohexyl)oxy-4-methoxyphenyl]methanol
CID 64734954
4-bromo-2-[(3,5-dimethylcyclohexyl)oxymethyl]-1-methoxybenzene
CID 64730795
5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339301
2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
CID 65343766
5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 81264859
5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide
CID 65343958

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide (CID 65344197) is 5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide is COc1ccc(COC2CC(C)CC(C)C2)cc1C(N)=S.
What is the InChIKey of 5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide?
The InChIKey is KABICCVATZVLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-11-6-12(2)8-14(7-11)20-10-13-4-5-16(19-3)15(9-13)17(18)21/h4-5,9,11-12,14H,6-8,10H2,1-3H3,(H2,18,21).
What are the key properties of 5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide?
5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide has a molecular weight of 307.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 65344197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).