3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide

C16H22ClNOS — CID 102666512

IUPAC3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide
SMILESCCC1CCCCC1OCc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C16H22ClNOS/c1-2-11-5-3-4-6-15(11)19-10-13-8-7-12(16(18)20)9-14(13)17/h7-9,11,15H,2-6,10H2,1H3,(H2,18,20)
InChIKeySKWRVWGFSVXOLO-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.46
Rot. Bonds5

About 3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide

3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide (PubChem CID 102666512) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is 3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide
PubChem CID102666512
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide
SMILESCCC1CCCCC1OCc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C16H22ClNOS/c1-2-11-5-3-4-6-15(11)19-10-13-8-7-12(16(18)20)9-14(13)17/h7-9,11,15H,2-6,10H2,1H3,(H2,18,20)
InChIKeySKWRVWGFSVXOLO-UHFFFAOYSA-N
XLogP4.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.46
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

4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid
CID 63073948
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116003
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
CID 102666550
4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide
CID 63882514
3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666313
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
CID 81117330
3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
CID 102666566
3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 102666621
[4-[(2-ethylcyclohexyl)oxymethyl]-5-methylfuran-2-yl]methanamine
CID 62445112
[3-[(2-ethylcyclohexyl)oxymethyl]-4-methoxyphenyl]methanamine
CID 62017257
4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666271

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide (CID 102666512) is 3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide is CCC1CCCCC1OCc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide?
The InChIKey is SKWRVWGFSVXOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-2-11-5-3-4-6-15(11)19-10-13-8-7-12(16(18)20)9-14(13)17/h7-9,11,15H,2-6,10H2,1H3,(H2,18,20).
What are the key properties of 3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide?
3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide has a molecular weight of 311.88 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide is sourced from PubChem (CID 102666512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).