[amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium

C9H12ClN2S+ — CID 58624207

IUPAC[amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium
SMILESCS/C(N)=[NH+]\c1ccc(Cl)c(C)c1
InChIInChI=1S/C9H11ClN2S/c1-6-5-7(3-4-8(6)10)12-9(11)13-2/h3-5H,1-2H3,(H2,11,12)/p+1
InChIKeyKRJPWCUVOKGZGP-UHFFFAOYSA-O
MW215.73 g/mol
LogP1.04
Rot. Bonds1

About [amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium

[amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium (PubChem CID 58624207) has the molecular formula C9H12ClN2S+ and a molecular weight of 215.73 g/mol. Its IUPAC name is [amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium.

Molecular Properties

Compound Name[amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium
PubChem CID58624207
Molecular FormulaC9H12ClN2S+
Molecular Weight215.73 g/mol
Exact Mass215.04
IUPAC Name[amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium
SMILESCS/C(N)=[NH+]\c1ccc(Cl)c(C)c1
InChIInChI=1S/C9H11ClN2S/c1-6-5-7(3-4-8(6)10)12-9(11)13-2/h3-5H,1-2H3,(H2,11,12)/p+1
InChIKeyKRJPWCUVOKGZGP-UHFFFAOYSA-O
XLogP1.04
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 [amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium?
The IUPAC name of [amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium (CID 58624207) is [amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium.
What is the SMILES notation for [amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium?
The canonical SMILES for [amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium is CS/C(N)=[NH+]\c1ccc(Cl)c(C)c1.
What is the InChIKey of [amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium?
The InChIKey is KRJPWCUVOKGZGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11ClN2S/c1-6-5-7(3-4-8(6)10)12-9(11)13-2/h3-5H,1-2H3,(H2,11,12)/p+1.
What are the key properties of [amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium?
[amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium has a molecular weight of 215.73 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(methylsulfanyl)methylidene]-(4-chloro-3-methylphenyl)azanium is sourced from PubChem (CID 58624207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).