4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide

C17H25NOS — CID 43128226

IUPAC4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide
SMILESCC1CC(OCc2ccc(C(N)=S)cc2)CC(C)(C)C1
InChIInChI=1S/C17H25NOS/c1-12-8-15(10-17(2,3)9-12)19-11-13-4-6-14(7-5-13)16(18)20/h4-7,12,15H,8-11H2,1-3H3,(H2,18,20)
InChIKeyKMXOIVXIJAVKHT-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.05
Rot. Bonds4

About 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide

4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide (PubChem CID 43128226) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide
PubChem CID43128226
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide
SMILESCC1CC(OCc2ccc(C(N)=S)cc2)CC(C)(C)C1
InChIInChI=1S/C17H25NOS/c1-12-8-15(10-17(2,3)9-12)19-11-13-4-6-14(7-5-13)16(18)20/h4-7,12,15H,8-11H2,1-3H3,(H2,18,20)
InChIKeyKMXOIVXIJAVKHT-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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

1-bromo-4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzene
CID 63458050
N-methyl-2-[4-[(3,3,5-trimethylcyclohexyl)oxymethyl]phenyl]ethanamine
CID 105349666
6-(3,3,5-trimethylcyclohexyl)oxypyridine-3-carbothioamide
CID 43128187
4-(cycloheptyloxymethyl)benzenecarbothioamide
CID 61071587
4-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyridin-2-amine
CID 62465669
2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide
CID 43368861
(3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate
CID 173265840
5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
CID 107929541
[4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-2-pyridinyl]hydrazine
CID 62464142
2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
CID 104825404
5-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carbothioamide
CID 115488871
4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
CID 114903690

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide?
The IUPAC name of 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide (CID 43128226) is 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide?
The canonical SMILES for 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide is CC1CC(OCc2ccc(C(N)=S)cc2)CC(C)(C)C1.
What is the InChIKey of 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide?
The InChIKey is KMXOIVXIJAVKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-12-8-15(10-17(2,3)9-12)19-11-13-4-6-14(7-5-13)16(18)20/h4-7,12,15H,8-11H2,1-3H3,(H2,18,20).
What are the key properties of 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide?
4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide has a molecular weight of 291.46 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide is sourced from PubChem (CID 43128226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).