5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide

C13H20N2OS — CID 109374811

IUPAC5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide
SMILESCc1ccc(SCCCC/C(N)=N/O)cc1C
InChIInChI=1S/C13H20N2OS/c1-10-6-7-12(9-11(10)2)17-8-4-3-5-13(14)15-16/h6-7,9,16H,3-5,8H2,1-2H3,(H2,14,15)
InChIKeyGSQAJDMDDLTBQK-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.31
Rot. Bonds6

About 5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide

5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide (PubChem CID 109374811) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide
PubChem CID109374811
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide
SMILESCc1ccc(SCCCC/C(N)=N/O)cc1C
InChIInChI=1S/C13H20N2OS/c1-10-6-7-12(9-11(10)2)17-8-4-3-5-13(14)15-16/h6-7,9,16H,3-5,8H2,1-2H3,(H2,14,15)
InChIKeyGSQAJDMDDLTBQK-UHFFFAOYSA-N
XLogP3.31
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-5-(4-propan-2-ylphenyl)sulfanylpentanimidamide
CID 54966132
5-(3,4-dimethylphenyl)sulfanylpentanenitrile
CID 60701002
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
N-(5-amino-5-hydroxyiminopentyl)-3,4-dimethylbenzamide
CID 77036912
6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
CID 106808280
5-(2,4-difluorophenyl)sulfanyl-N'-hydroxypentanimidamide
CID 109374829
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684704
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
N'-hydroxy-3-(4-methoxyphenyl)sulfanylpropanimidamide
CID 43187755
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 60694983

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide?
The IUPAC name of 5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide (CID 109374811) is 5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide is Cc1ccc(SCCCC/C(N)=N/O)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide?
The InChIKey is GSQAJDMDDLTBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10-6-7-12(9-11(10)2)17-8-4-3-5-13(14)15-16/h6-7,9,16H,3-5,8H2,1-2H3,(H2,14,15).
What are the key properties of 5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide?
5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide has a molecular weight of 252.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide is sourced from PubChem (CID 109374811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).