2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide

C14H19ClN2S — CID 62946953

IUPAC2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide
SMILESCCC1CCCCN1c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H19ClN2S/c1-2-10-5-3-4-8-17(10)11-6-7-12(14(16)18)13(15)9-11/h6-7,9-10H,2-5,8H2,1H3,(H2,16,18)
InChIKeyFWHCONOJRZYGIN-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.74
Rot. Bonds3

About 2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide

2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 62946953) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide
PubChem CID62946953
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide
SMILESCCC1CCCCN1c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H19ClN2S/c1-2-10-5-3-4-8-17(10)11-6-7-12(14(16)18)13(15)9-11/h6-7,9-10H,2-5,8H2,1H3,(H2,16,18)
InChIKeyFWHCONOJRZYGIN-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.74
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

2-chloro-4-(2-ethylazepan-1-yl)benzenecarboximidamide
CID 104690051
2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide
CID 62948273
4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
CID 81275990
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305
2-bromo-4-(2-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 107278551
4-(azocan-1-yl)-2-chlorobenzenecarbothioamide
CID 62947615
2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide
CID 62948645
4-(2-ethylazepan-1-yl)-2-methylaniline
CID 104688805
2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 62949124
N-[[4-(2-ethylazepan-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 104690769
4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-2-chlorobenzamide
CID 103353699
2-ethyl-1-(4-methylphenyl)piperidine
CID 90712958

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide (CID 62946953) is 2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide is CCC1CCCCN1c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is FWHCONOJRZYGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-2-10-5-3-4-8-17(10)11-6-7-12(14(16)18)13(15)9-11/h6-7,9-10H,2-5,8H2,1H3,(H2,16,18).
What are the key properties of 2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide?
2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 282.84 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 62946953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).