4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide

C15H21NO2S — CID 106789100

IUPAC4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
SMILESCOc1cc(COC2CCCCC2)ccc1C(N)=S
InChIInChI=1S/C15H21NO2S/c1-17-14-9-11(7-8-13(14)15(16)19)10-18-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H2,16,19)
InChIKeySVPUPYKXZDKAHI-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.18
Rot. Bonds5

About 4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide

4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide (PubChem CID 106789100) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
PubChem CID106789100
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
SMILESCOc1cc(COC2CCCCC2)ccc1C(N)=S
InChIInChI=1S/C15H21NO2S/c1-17-14-9-11(7-8-13(14)15(16)19)10-18-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H2,16,19)
InChIKeySVPUPYKXZDKAHI-UHFFFAOYSA-N
XLogP3.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.18
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
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
4-(cycloheptyloxymethyl)benzenecarbothioamide
CID 61071587
[5-(cyclohexyloxymethyl)-2-methoxyphenyl]methanamine
CID 65338634
4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
CID 106788955
5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide
CID 65344197
2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207
(3-cyclopentyloxy-4-methoxyphenyl)methyl cyclohexanecarboxylate
CID 174456641
[3-(cycloheptyloxymethyl)-4-methoxyphenyl]methanol
CID 62018226
4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789156

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide (CID 106789100) is 4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide is COc1cc(COC2CCCCC2)ccc1C(N)=S.
What is the InChIKey of 4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide?
The InChIKey is SVPUPYKXZDKAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-17-14-9-11(7-8-13(14)15(16)19)10-18-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H2,16,19).
What are the key properties of 4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide?
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide has a molecular weight of 279.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106789100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).