4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide

C17H25NO2S — CID 43291210

IUPAC4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide
SMILESCC1CCC(OCCCOc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C17H25NO2S/c1-13-3-7-15(8-4-13)19-11-2-12-20-16-9-5-14(6-10-16)17(18)21/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H2,18,21)
InChIKeyHJLGKAYBNGMTFG-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.68
Rot. Bonds7

About 4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide

4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide (PubChem CID 43291210) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide
PubChem CID43291210
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide
SMILESCC1CCC(OCCCOc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C17H25NO2S/c1-13-3-7-15(8-4-13)19-11-2-12-20-16-9-5-14(6-10-16)17(18)21/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H2,18,21)
InChIKeyHJLGKAYBNGMTFG-UHFFFAOYSA-N
XLogP3.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide?
The IUPAC name of 4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide (CID 43291210) is 4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide?
The canonical SMILES for 4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide is CC1CCC(OCCCOc2ccc(C(N)=S)cc2)CC1.
What is the InChIKey of 4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide?
The InChIKey is HJLGKAYBNGMTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-3-7-15(8-4-13)19-11-2-12-20-16-9-5-14(6-10-16)17(18)21/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H2,18,21).
What are the key properties of 4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide?
4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide has a molecular weight of 307.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide is sourced from PubChem (CID 43291210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).