5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide

C14H19ClN2OS — CID 62493326

IUPAC5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N1CCCCC1CCO
InChIInChI=1S/C14H19ClN2OS/c15-10-4-5-13(12(9-10)14(16)19)17-7-2-1-3-11(17)6-8-18/h4-5,9,11,18H,1-3,6-8H2,(H2,16,19)
InChIKeyWUUBIFAKQRCAGQ-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.72
Rot. Bonds4

About 5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide

5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide (PubChem CID 62493326) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
PubChem CID62493326
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N1CCCCC1CCO
InChIInChI=1S/C14H19ClN2OS/c15-10-4-5-13(12(9-10)14(16)19)17-7-2-1-3-11(17)6-8-18/h4-5,9,11,18H,1-3,6-8H2,(H2,16,19)
InChIKeyWUUBIFAKQRCAGQ-UHFFFAOYSA-N
XLogP2.72
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide
CID 116634840
2-chloro-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 55079597
2-[1-(2-carbamoyl-4-chlorophenyl)piperidin-2-yl]acetic acid
CID 62494147
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
CID 60677657
5-chloro-2-pyrrolidin-1-ylbenzenecarbothioamide
CID 62494678
3-[1-(2-carbamoyl-5-chlorophenyl)piperidin-2-yl]propanoic acid
CID 63081734
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679
N'-hydroxy-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 43199962
2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 114881895
2-[2-(2-hydroxyethyl)piperidin-1-yl]-5-methylbenzoic acid
CID 62514460
2-[2-(aminomethyl)piperidin-1-yl]-4-chlorobenzamide
CID 63082965
2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide
CID 107935188

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide (CID 62493326) is 5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1N1CCCCC1CCO.
What is the InChIKey of 5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is WUUBIFAKQRCAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c15-10-4-5-13(12(9-10)14(16)19)17-7-2-1-3-11(17)6-8-18/h4-5,9,11,18H,1-3,6-8H2,(H2,16,19).
What are the key properties of 5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide has a molecular weight of 298.84 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 62493326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).