4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide

C17H25NOS — CID 114482283

IUPAC4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COC1CCC(C)C(C)C1
InChIInChI=1S/C17H25NOS/c1-11-4-7-16(9-12(11)2)19-10-15-6-5-14(17(18)20)8-13(15)3/h5-6,8,11-12,16H,4,7,9-10H2,1-3H3,(H2,18,20)
InChIKeyAORGFEKTERVCIE-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.97
Rot. Bonds4

About 4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide

4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide (PubChem CID 114482283) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide
PubChem CID114482283
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COC1CCC(C)C(C)C1
InChIInChI=1S/C17H25NOS/c1-11-4-7-16(9-12(11)2)19-10-15-6-5-14(17(18)20)8-13(15)3/h5-6,8,11-12,16H,4,7,9-10H2,1-3H3,(H2,18,20)
InChIKeyAORGFEKTERVCIE-UHFFFAOYSA-N
XLogP3.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide
CID 64744378
4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482260
4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarboximidamide
CID 114483806
N'-hydroxy-4-[(3-methoxycyclohexyl)oxymethyl]-3-methylbenzenecarboximidamide
CID 114483299
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242
5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
CID 114380858
3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide
CID 61287587
4-[(2,6-dimethyloxan-4-yl)oxymethyl]-3-methylbenzenecarboximidamide
CID 114483832
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
4-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methylfuran-2-carbohydrazide
CID 64740923

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide (CID 114482283) is 4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1COC1CCC(C)C(C)C1.
What is the InChIKey of 4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide?
The InChIKey is AORGFEKTERVCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-11-4-7-16(9-12(11)2)19-10-15-6-5-14(17(18)20)8-13(15)3/h5-6,8,11-12,16H,4,7,9-10H2,1-3H3,(H2,18,20).
What are the key properties of 4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide?
4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide has a molecular weight of 291.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114482283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).