N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide

C13H19NOS2 — CID 107035240

IUPACN-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide
SMILESCSCC(C)NC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C13H19NOS2/c1-10(9-17-2)14-13(15)12(16)8-11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H,14,15)
InChIKeyWZFSFQANVJENSL-UHFFFAOYSA-N
MW269.44 g/mol
LogP2.40
Rot. Bonds6

About N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide

N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide (PubChem CID 107035240) has the molecular formula C13H19NOS2 and a molecular weight of 269.44 g/mol. Its IUPAC name is N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide
PubChem CID107035240
Molecular FormulaC13H19NOS2
Molecular Weight269.44 g/mol
Exact Mass269.09
IUPAC NameN-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide
SMILESCSCC(C)NC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C13H19NOS2/c1-10(9-17-2)14-13(15)12(16)8-11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H,14,15)
InChIKeyWZFSFQANVJENSL-UHFFFAOYSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031176
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide
CID 107031052
N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide
CID 18348141
N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide
CID 107025803
(2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 10625854
2-amino-N-(1-ethylsulfanylpropan-2-yl)-3-phenylpropanamide
CID 113264230
N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide
CID 107035321
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
N-(3-hydroxypropyl)-3-phenyl-2-sulfanylpropanamide
CID 107028408
4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
CID 22143911
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide (CID 107035240) is N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide is CSCC(C)NC(=O)C(S)Cc1ccccc1.
What is the InChIKey of N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide?
The InChIKey is WZFSFQANVJENSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-10(9-17-2)14-13(15)12(16)8-11-6-4-3-5-7-11/h3-7,10,12,16H,8-9H2,1-2H3,(H,14,15).
What are the key properties of N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide?
N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide has a molecular weight of 269.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107035240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).