5-chloro-2-cyclohexyloxybenzenecarbothioamide

C13H16ClNOS — CID 62493544

IUPAC5-chloro-2-cyclohexyloxybenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1OC1CCCCC1
InChIInChI=1S/C13H16ClNOS/c14-9-6-7-12(11(8-9)13(15)17)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,15,17)
InChIKeyCYANJVREASYPFC-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.69
Rot. Bonds3

About 5-chloro-2-cyclohexyloxybenzenecarbothioamide

5-chloro-2-cyclohexyloxybenzenecarbothioamide (PubChem CID 62493544) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is 5-chloro-2-cyclohexyloxybenzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-cyclohexyloxybenzenecarbothioamide
PubChem CID62493544
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name5-chloro-2-cyclohexyloxybenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1OC1CCCCC1
InChIInChI=1S/C13H16ClNOS/c14-9-6-7-12(11(8-9)13(15)17)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,15,17)
InChIKeyCYANJVREASYPFC-UHFFFAOYSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.69
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

5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867
4-chloro-2-cyclobutyloxy-1-cyclopentyloxybenzene
CID 90887277
4-chloro-2-cyclohexyloxy-N'-hydroxybenzenecarboximidamide
CID 76985015
1-(5-chloro-2-cyclohexyloxyphenyl)ethanamine
CID 62072498
4-chloro-2-cyclohexyloxybenzoic acid
CID 61379499
5-chloro-2-[(3S)-piperidin-3-yl]oxybenzamide
CID 66246605
4-chloro-1-cyclopentyloxy-2-fluorobenzene
CID 130163329
5-chloro-2-(4-methylcyclohexyl)oxybenzenecarboximidamide
CID 62494922
methyl 5-chloro-2-cyclopropyloxybenzoate
CID 66846877
5-amino-2-cyclohexyloxybenzamide
CID 55125066
2-cyclobutyloxy-4-methoxybenzenecarbothioamide
CID 81302804
2-(5-chloro-2-cyclohexyloxyphenyl)ethanamine
CID 54931099

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclohexyloxybenzenecarbothioamide?
The IUPAC name of 5-chloro-2-cyclohexyloxybenzenecarbothioamide (CID 62493544) is 5-chloro-2-cyclohexyloxybenzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-cyclohexyloxybenzenecarbothioamide?
The canonical SMILES for 5-chloro-2-cyclohexyloxybenzenecarbothioamide is NC(=S)c1cc(Cl)ccc1OC1CCCCC1.
What is the InChIKey of 5-chloro-2-cyclohexyloxybenzenecarbothioamide?
The InChIKey is CYANJVREASYPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c14-9-6-7-12(11(8-9)13(15)17)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,15,17).
What are the key properties of 5-chloro-2-cyclohexyloxybenzenecarbothioamide?
5-chloro-2-cyclohexyloxybenzenecarbothioamide has a molecular weight of 269.80 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyclohexyloxybenzenecarbothioamide is sourced from PubChem (CID 62493544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).