N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide

C13H17ClN2OS — CID 8677257

IUPACN-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(O)CC2)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-9-2-3-10(8-12(9)14)15-13(18)16-6-4-11(17)5-7-16/h2-3,8,11,17H,4-7H2,1H3,(H,15,18)
InChIKeyHXOUFJZLUZENGA-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.80
Rot. Bonds1

About N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide

N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide (PubChem CID 8677257) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
PubChem CID8677257
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(O)CC2)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-9-2-3-10(8-12(9)14)15-13(18)16-6-4-11(17)5-7-16/h2-3,8,11,17H,4-7H2,1H3,(H,15,18)
InChIKeyHXOUFJZLUZENGA-UHFFFAOYSA-N
XLogP2.80
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.80
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

(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669572
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
N-(3-chloro-4-methylphenyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoacetamide
CID 111567113
N-(4-fluorophenyl)-4-hydroxypiperidine-1-carbothioamide
CID 942767
2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
CID 9097200
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 17270284
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
CID 143208421
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
4-hydroxy-N-[3-[(4-hydroxypiperidine-1-carbonyl)amino]-4-methylphenyl]piperidine-1-carboxamide
CID 41296153
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide (CID 8677257) is N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCC(O)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide?
The InChIKey is HXOUFJZLUZENGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-9-2-3-10(8-12(9)14)15-13(18)16-6-4-11(17)5-7-16/h2-3,8,11,17H,4-7H2,1H3,(H,15,18).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide?
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide has a molecular weight of 284.81 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide is sourced from PubChem (CID 8677257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).