N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride

C9H13ClN2S — CID 45261148

IUPACN'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride
SMILESCSc1ccc(/N=C(\C)N)cc1.Cl
InChIInChI=1S/C9H12N2S.ClH/c1-7(10)11-8-3-5-9(12-2)6-4-8;/h3-6H,1-2H3,(H2,10,11);1H
InChIKeyYYBOMBQRLRZOID-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.84
Rot. Bonds2

About N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride

N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride (PubChem CID 45261148) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride
PubChem CID45261148
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC NameN'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride
SMILESCSc1ccc(/N=C(\C)N)cc1.Cl
InChIInChI=1S/C9H12N2S.ClH/c1-7(10)11-8-3-5-9(12-2)6-4-8;/h3-6H,1-2H3,(H2,10,11);1H
InChIKeyYYBOMBQRLRZOID-UHFFFAOYSA-N
XLogP2.84
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride?
The IUPAC name of N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride (CID 45261148) is N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride.
What is the SMILES notation for N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride?
The canonical SMILES for N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride is CSc1ccc(/N=C(\C)N)cc1.Cl.
What is the InChIKey of N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride?
The InChIKey is YYBOMBQRLRZOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S.ClH/c1-7(10)11-8-3-5-9(12-2)6-4-8;/h3-6H,1-2H3,(H2,10,11);1H.
What are the key properties of N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride?
N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride has a molecular weight of 216.74 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylsulfanylphenyl)ethanimidamide;hydrochloride is sourced from PubChem (CID 45261148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).