(3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide

C13H16ClFN2OS — CID 8619026

IUPAC(3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOC[C@H]1CCCN(C(=S)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H16ClFN2OS/c14-11-6-10(3-4-12(11)15)16-13(19)17-5-1-2-9(7-17)8-18/h3-4,6,9,18H,1-2,5,7-8H2,(H,16,19)/t9-/m0/s1
InChIKeyFRMVFPPXRGVOJG-VIFPVBQESA-N
MW302.80 g/mol
LogP2.88
Rot. Bonds2

About (3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide

(3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 8619026) has the molecular formula C13H16ClFN2OS and a molecular weight of 302.80 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID8619026
Molecular FormulaC13H16ClFN2OS
Molecular Weight302.80 g/mol
Exact Mass302.07
IUPAC Name(3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOC[C@H]1CCCN(C(=S)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H16ClFN2OS/c14-11-6-10(3-4-12(11)15)16-13(19)17-5-1-2-9(7-17)8-18/h3-4,6,9,18H,1-2,5,7-8H2,(H,16,19)/t9-/m0/s1
InChIKeyFRMVFPPXRGVOJG-VIFPVBQESA-N
XLogP2.88
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60642472
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 972273
3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide
CID 21008648
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 7325124
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669572
3-(hydroxymethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carbothioamide
CID 2987015
N-(3-chloro-4-fluorophenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335785
N-(3-fluoro-4-methylphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 111797779
N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide
CID 9095864

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide (CID 8619026) is (3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide is OC[C@H]1CCCN(C(=S)Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is FRMVFPPXRGVOJG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16ClFN2OS/c14-11-6-10(3-4-12(11)15)16-13(19)17-5-1-2-9(7-17)8-18/h3-4,6,9,18H,1-2,5,7-8H2,(H,16,19)/t9-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide?
(3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 302.80 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 8619026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).