2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide

C14H19ClN2OS — CID 106835977

IUPAC2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
SMILESCC(O)C1CCN(c2cccc(Cl)c2C(N)=S)CC1
InChIInChI=1S/C14H19ClN2OS/c1-9(18)10-5-7-17(8-6-10)12-4-2-3-11(15)13(12)14(16)19/h2-4,9-10,18H,5-8H2,1H3,(H2,16,19)
InChIKeyBJADTYICCWIDAD-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.57
Rot. Bonds3

About 2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide

2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide (PubChem CID 106835977) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
PubChem CID106835977
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
SMILESCC(O)C1CCN(c2cccc(Cl)c2C(N)=S)CC1
InChIInChI=1S/C14H19ClN2OS/c1-9(18)10-5-7-17(8-6-10)12-4-2-3-11(15)13(12)14(16)19/h2-4,9-10,18H,5-8H2,1H3,(H2,16,19)
InChIKeyBJADTYICCWIDAD-UHFFFAOYSA-N
XLogP2.57
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.57
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

2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 106836145
2-(azocan-1-yl)-6-chlorobenzenecarbothioamide
CID 62502107
2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
CID 63620167
2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide
CID 102958019
1-[1-(4-amino-2-chlorophenyl)piperidin-4-yl]ethanol
CID 106835281
3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 112625535
2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929374
2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695491
2-chloro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 63520501
2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 62495647
1-[1-[2-chloro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836525
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-yl]ethanol
CID 106836509

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide (CID 106835977) is 2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide is CC(O)C1CCN(c2cccc(Cl)c2C(N)=S)CC1.
What is the InChIKey of 2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is BJADTYICCWIDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-9(18)10-5-7-17(8-6-10)12-4-2-3-11(15)13(12)14(16)19/h2-4,9-10,18H,5-8H2,1H3,(H2,16,19).
What are the key properties of 2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide has a molecular weight of 298.84 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 106835977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).