4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide

C14H19ClN2O2S2 — CID 80695012

IUPAC4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCCC1CCCCN1S(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C14H19ClN2O2S2/c1-2-11-5-3-4-8-17(11)21(18,19)13-9-10(14(16)20)6-7-12(13)15/h6-7,9,11H,2-5,8H2,1H3,(H2,16,20)
InChIKeyXORRJUPLGJRPST-UHFFFAOYSA-N
MW346.91 g/mol
LogP2.93
Rot. Bonds4

About 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide

4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide (PubChem CID 80695012) has the molecular formula C14H19ClN2O2S2 and a molecular weight of 346.91 g/mol. Its IUPAC name is 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
PubChem CID80695012
Molecular FormulaC14H19ClN2O2S2
Molecular Weight346.91 g/mol
Exact Mass346.06
IUPAC Name4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCCC1CCCCN1S(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C14H19ClN2O2S2/c1-2-11-5-3-4-8-17(11)21(18,19)13-9-10(14(16)20)6-7-12(13)15/h6-7,9,11H,2-5,8H2,1H3,(H2,16,20)
InChIKeyXORRJUPLGJRPST-UHFFFAOYSA-N
XLogP2.93
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.91
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 80695525
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
CID 85496512
4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80694225
4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 104689863
3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596557
1-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylpiperidine
CID 42999354
4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide
CID 104967504
2-[(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 95632899
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
3-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882929
5-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270307

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide (CID 80695012) is 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide is CCC1CCCCN1S(=O)(=O)c1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
The InChIKey is XORRJUPLGJRPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S2/c1-2-11-5-3-4-8-17(11)21(18,19)13-9-10(14(16)20)6-7-12(13)15/h6-7,9,11H,2-5,8H2,1H3,(H2,16,20).
What are the key properties of 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide?
4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide has a molecular weight of 346.91 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 80695012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).