N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide

C15H21NOS2 — CID 78811150

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C15H21NOS2/c1-3-5-11(2)14(17)16-13-7-4-6-12(10-13)15-18-8-9-19-15/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3,(H,16,17)
InChIKeyVRLWDCQCIYZKJB-UHFFFAOYSA-N
MW295.47 g/mol
LogP4.54
Rot. Bonds5

About N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide (PubChem CID 78811150) has the molecular formula C15H21NOS2 and a molecular weight of 295.47 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide
PubChem CID78811150
Molecular FormulaC15H21NOS2
Molecular Weight295.47 g/mol
Exact Mass295.11
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C15H21NOS2/c1-3-5-11(2)14(17)16-13-7-4-6-12(10-13)15-18-8-9-19-15/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3,(H,16,17)
InChIKeyVRLWDCQCIYZKJB-UHFFFAOYSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
CID 97253577
2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride
CID 120983933
3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride
CID 119692147
(2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119692131
(2R)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788841
(2S)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788842
2-methyl-N-phenylpentanamide
CID 4627801
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylsulfanylacetamide
CID 35368286
2-(3,4-dichlorophenoxy)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide
CID 55793246
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]pentanamide
CID 43507752
2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(oxan-4-yl)acetamide
CID 120784582
2-methyl-N-[3-(sulfamoylamino)phenyl]pentanamide
CID 61128214

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide (CID 78811150) is N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide is CCCC(C)C(=O)Nc1cccc(C2SCCS2)c1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide?
The InChIKey is VRLWDCQCIYZKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS2/c1-3-5-11(2)14(17)16-13-7-4-6-12(10-13)15-18-8-9-19-15/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3,(H,16,17).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide has a molecular weight of 295.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide is sourced from PubChem (CID 78811150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).