4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide

C17H26N2OS — CID 103495780

IUPAC4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide
SMILESCC(C)C1CCN(CC(O)c2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C17H26N2OS/c1-12(2)13-7-9-19(10-8-13)11-16(20)14-3-5-15(6-4-14)17(18)21/h3-6,12-13,16,20H,7-11H2,1-2H3,(H2,18,21)
InChIKeyVLJYUGYOYSURDQ-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.72
Rot. Bonds5

About 4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide

4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide (PubChem CID 103495780) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide
PubChem CID103495780
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide
SMILESCC(C)C1CCN(CC(O)c2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C17H26N2OS/c1-12(2)13-7-9-19(10-8-13)11-16(20)14-3-5-15(6-4-14)17(18)21/h3-6,12-13,16,20H,7-11H2,1-2H3,(H2,18,21)
InChIKeyVLJYUGYOYSURDQ-UHFFFAOYSA-N
XLogP2.72
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-yl]acetamide
CID 129489844
(2S)-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-2-hydroxyacetamide
CID 129489869
2-(4-ethylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)ethanol
CID 60970237
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
4-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide
CID 55002690
4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide
CID 115965319
2-(3-ethylpyrrolidin-1-yl)-1-(4-propan-2-ylphenyl)ethanol
CID 112698266
1-(4-fluorophenyl)-2-(4-methoxypiperidin-1-yl)ethanol
CID 110883521
1-[4-(aminomethyl)phenyl]-2-(4-propylpiperidin-1-yl)ethanol
CID 62199977
3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495761
4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide
CID 66061717
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 133108528

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide?
The IUPAC name of 4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide (CID 103495780) is 4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide?
The canonical SMILES for 4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide is CC(C)C1CCN(CC(O)c2ccc(C(N)=S)cc2)CC1.
What is the InChIKey of 4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide?
The InChIKey is VLJYUGYOYSURDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-12(2)13-7-9-19(10-8-13)11-16(20)14-3-5-15(6-4-14)17(18)21/h3-6,12-13,16,20H,7-11H2,1-2H3,(H2,18,21).
What are the key properties of 4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide?
4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide has a molecular weight of 306.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(4-propan-2-ylpiperidin-1-yl)ethyl]benzenecarbothioamide is sourced from PubChem (CID 103495780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).