4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide

C16H23NO2S — CID 64737082

IUPAC4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H23NO2S/c1-10-6-11(2)8-13(7-10)19-14-5-4-12(16(17)20)9-15(14)18-3/h4-5,9-11,13H,6-8H2,1-3H3,(H2,17,20)
InChIKeyBVVKGIRLVZLLRW-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.53
Rot. Bonds4

About 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide

4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide (PubChem CID 64737082) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide
PubChem CID64737082
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H23NO2S/c1-10-6-11(2)8-13(7-10)19-14-5-4-12(16(17)20)9-15(14)18-3/h4-5,9-11,13H,6-8H2,1-3H3,(H2,17,20)
InChIKeyBVVKGIRLVZLLRW-UHFFFAOYSA-N
XLogP3.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.53
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

[3-(3,5-dimethylcyclohexyl)oxy-4-methoxyphenyl]methanol
CID 64734954
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile
CID 64734756
5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide
CID 65344197
3-amino-4-methoxybenzenecarbothioamide
CID 91875277
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
1-[4-(3,5-dimethylcyclohexyl)oxy-3-methoxyphenyl]-N-methylethanamine
CID 64734927
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
N-[1-[3-methoxy-4-(3-methylcyclohexyl)oxyphenyl]ethylidene]hydroxylamine
CID 77034344
3-[(3,5-dimethylcyclohexyl)amino]-4-methoxybenzamide
CID 64750811
3-chloro-4-(3,5-dimethylcyclohexyl)oxy-N'-hydroxybenzenecarboximidamide
CID 77054310
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 65160952

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide?
The IUPAC name of 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide (CID 64737082) is 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide?
The canonical SMILES for 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide is COc1cc(C(N)=S)ccc1OC1CC(C)CC(C)C1.
What is the InChIKey of 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide?
The InChIKey is BVVKGIRLVZLLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-10-6-11(2)8-13(7-10)19-14-5-4-12(16(17)20)9-15(14)18-3/h4-5,9-11,13H,6-8H2,1-3H3,(H2,17,20).
What are the key properties of 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide?
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide has a molecular weight of 293.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 64737082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).