N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide

C13H17ClN2OS — CID 4034437

IUPACN-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCCN1C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2OS/c14-10-4-3-5-11(8-10)15-13(18)16-7-2-1-6-12(16)9-17/h3-5,8,12,17H,1-2,6-7,9H2,(H,15,18)
InChIKeyDOKHQQFXUZLELP-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.88
Rot. Bonds2

About N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide

N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 4034437) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID4034437
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCCN1C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2OS/c14-10-4-3-5-11(8-10)15-13(18)16-7-2-1-6-12(16)9-17/h3-5,8,12,17H,1-2,6-7,9H2,(H,15,18)
InChIKeyDOKHQQFXUZLELP-UHFFFAOYSA-N
XLogP2.88
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
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-(4-chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 841905
N-(3-chlorophenyl)-4-methyl-1-piperazinecarbothioamide
CID 881841
2-{4-[(Phenylamino)thioxomethyl]piperazinyl}ethan-1-ol
CID 785529
1-(3-Chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 1592843
N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958699
N-(3-chlorophenyl)morpholine-4-carbothioamide
CID 876893
1-(3,4-Dichlorophenyl)-3-(2-hydroxyethyl)thiourea
CID 1935816
Thiourea, N-(3-chlorophenyl)-N'-(2-(ethenyloxy)ethyl)-
CID 3078430
1-(2-Chlorophenyl)-3-[2-(morpholin-4-yl)ethyl]thiourea
CID 883252
N-(2-chlorophenyl)morpholine-4-carbothioamide
CID 883416
N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide
CID 895682
N-(3-chloro-4-fluorophenyl)-4-morpholinecarbothioamide
CID 971248

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (CID 4034437) is N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is OCC1CCCCN1C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is DOKHQQFXUZLELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c14-10-4-3-5-11(8-10)15-13(18)16-7-2-1-6-12(16)9-17/h3-5,8,12,17H,1-2,6-7,9H2,(H,15,18).
What are the key properties of N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 284.81 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 N-(3-chlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4034437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).