N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide

C13H19NO2S — CID 107031052

IUPACN-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide
SMILESCC(O)CCNC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-10(15)7-8-14-13(16)12(17)9-11-5-3-2-4-6-11/h2-6,10,12,15,17H,7-9H2,1H3,(H,14,16)
InChIKeyHQWSOBBCQOWCQV-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.41
Rot. Bonds6

About N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide

N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide (PubChem CID 107031052) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide
PubChem CID107031052
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide
SMILESCC(O)CCNC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-10(15)7-8-14-13(16)12(17)9-11-5-3-2-4-6-11/h2-6,10,12,15,17H,7-9H2,1H3,(H,14,16)
InChIKeyHQWSOBBCQOWCQV-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(3R)-3-hydroxybutyl]-3-phenylpropanamide
CID 97183881
N-(3-hydroxypropyl)-3-phenyl-2-sulfanylpropanamide
CID 107028408
1-benzyl-3-(3-hydroxybutyl)urea
CID 103670110
N-[2-(furan-2-yl)ethyl]-3-phenyl-2-sulfanylpropanamide
CID 107025115
N-(cyclopropylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107019674
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
3-phenyl-2-sulfanylpropanethioic S-acid
CID 87523491
N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107035240
N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031176
(2S)-2-amino-N-(3-methylbutyl)-3-phenylpropanamide
CID 10399143
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-phenyl-2-sulfanylpropanamide
CID 106410118
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide (CID 107031052) is N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide is CC(O)CCNC(=O)C(S)Cc1ccccc1.
What is the InChIKey of N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide?
The InChIKey is HQWSOBBCQOWCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(15)7-8-14-13(16)12(17)9-11-5-3-2-4-6-11/h2-6,10,12,15,17H,7-9H2,1H3,(H,14,16).
What are the key properties of N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide?
N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide has a molecular weight of 253.37 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107031052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).