[amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride

C12H12Cl2N2S — CID 162331828

IUPAC[amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride
SMILESNC(=[NH2+])SCc1ccc(Cl)c2ccccc12.[Cl-]
InChIInChI=1S/C12H11ClN2S.ClH/c13-11-6-5-8(7-16-12(14)15)9-3-1-2-4-10(9)11;/h1-6H,7H2,(H3,14,15);1H
InChIKeyIVIZLSOOMAZYMT-UHFFFAOYSA-N
MW287.22 g/mol
LogP-1.20
Rot. Bonds2

About [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride

[amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride (PubChem CID 162331828) has the molecular formula C12H12Cl2N2S and a molecular weight of 287.22 g/mol. Its IUPAC name is [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride
PubChem CID162331828
Molecular FormulaC12H12Cl2N2S
Molecular Weight287.22 g/mol
Exact Mass286.01
IUPAC Name[amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride
SMILESNC(=[NH2+])SCc1ccc(Cl)c2ccccc12.[Cl-]
InChIInChI=1S/C12H11ClN2S.ClH/c13-11-6-5-8(7-16-12(14)15)9-3-1-2-4-10(9)11;/h1-6H,7H2,(H3,14,15);1H
InChIKeyIVIZLSOOMAZYMT-UHFFFAOYSA-N
XLogP-1.20
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 5-1.20
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-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride?
The IUPAC name of [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride (CID 162331828) is [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride is NC(=[NH2+])SCc1ccc(Cl)c2ccccc12.[Cl-].
What is the InChIKey of [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride?
The InChIKey is IVIZLSOOMAZYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S.ClH/c13-11-6-5-8(7-16-12(14)15)9-3-1-2-4-10(9)11;/h1-6H,7H2,(H3,14,15);1H.
What are the key properties of [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride?
[amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride has a molecular weight of 287.22 g/mol, XLogP of -1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium chloride is sourced from PubChem (CID 162331828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).