N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide

C16H25NO2S — CID 71787593

IUPACN-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide
SMILESCC(C)(C)C(O)CCNC(=O)CCSc1ccccc1
InChIInChI=1S/C16H25NO2S/c1-16(2,3)14(18)9-11-17-15(19)10-12-20-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19)
InChIKeyFXMCQRJXJDLEMP-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.08
Rot. Bonds7

About N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide

N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide (PubChem CID 71787593) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide
PubChem CID71787593
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide
SMILESCC(C)(C)C(O)CCNC(=O)CCSc1ccccc1
InChIInChI=1S/C16H25NO2S/c1-16(2,3)14(18)9-11-17-15(19)10-12-20-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19)
InChIKeyFXMCQRJXJDLEMP-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide (CID 71787593) is N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide is CC(C)(C)C(O)CCNC(=O)CCSc1ccccc1.
What is the InChIKey of N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide?
The InChIKey is FXMCQRJXJDLEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-16(2,3)14(18)9-11-17-15(19)10-12-20-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19).
What are the key properties of N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide?
N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide has a molecular weight of 295.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 71787593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).