3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride

C13H19ClN2OS2 — CID 119692147

IUPAC3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)Nc1cccc(C2SCCS2)c1.Cl
InChIInChI=1S/C13H18N2OS2.ClH/c1-9(14)7-12(16)15-11-4-2-3-10(8-11)13-17-5-6-18-13;/h2-4,8-9,13H,5-7,14H2,1H3,(H,15,16);1H
InChIKeyGKBPYLHWUGLDQU-UHFFFAOYSA-N
MW318.90 g/mol
LogP3.26
Rot. Bonds4

About 3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride

3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride (PubChem CID 119692147) has the molecular formula C13H19ClN2OS2 and a molecular weight of 318.90 g/mol. Its IUPAC name is 3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride
PubChem CID119692147
Molecular FormulaC13H19ClN2OS2
Molecular Weight318.90 g/mol
Exact Mass318.06
IUPAC Name3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)Nc1cccc(C2SCCS2)c1.Cl
InChIInChI=1S/C13H18N2OS2.ClH/c1-9(14)7-12(16)15-11-4-2-3-10(8-11)13-17-5-6-18-13;/h2-4,8-9,13H,5-7,14H2,1H3,(H,15,16);1H
InChIKeyGKBPYLHWUGLDQU-UHFFFAOYSA-N
XLogP3.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.90
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride
CID 120983933
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylsulfanylacetamide
CID 35368286
(2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119692131
3-amino-N-[3-(carbamoylamino)phenyl]butanamide;hydrochloride
CID 119702026
N-[3-(3-aminobutanoylamino)phenyl]cyclopropanecarboxamide;hydrochloride
CID 119710490
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide
CID 78811150
2-cyclopentyl-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide
CID 78811101
3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
CID 97253577
3-amino-N-(3-hydroxyphenyl)butanamide
CID 61165718
N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxyacetamide
CID 32967833
3-(3-aminobutanoylamino)-N,N-dimethylbenzamide;hydrochloride
CID 119701572
N-[3-(1,3-dithian-2-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 27843051

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride (CID 119692147) is 3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride is CC(N)CC(=O)Nc1cccc(C2SCCS2)c1.Cl.
What is the InChIKey of 3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride?
The InChIKey is GKBPYLHWUGLDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2.ClH/c1-9(14)7-12(16)15-11-4-2-3-10(8-11)13-17-5-6-18-13;/h2-4,8-9,13H,5-7,14H2,1H3,(H,15,16);1H.
What are the key properties of 3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride?
3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride has a molecular weight of 318.90 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119692147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).