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

C12H12ClN2S+ — CID 59002601

IUPAC[amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium
SMILESNC(=[NH2+])SCc1ccc(Cl)c2ccccc12
InChIInChI=1S/C12H11ClN2S/c13-11-6-5-8(7-16-12(14)15)9-3-1-2-4-10(9)11/h1-6H,7H2,(H3,14,15)/p+1
InChIKeyUCXFOQVFJUXSPE-UHFFFAOYSA-O
MW251.76 g/mol
LogP1.80
Rot. Bonds2

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

[amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium (PubChem CID 59002601) has the molecular formula C12H12ClN2S+ and a molecular weight of 251.76 g/mol. Its IUPAC name is [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium
PubChem CID59002601
Molecular FormulaC12H12ClN2S+
Molecular Weight251.76 g/mol
Exact Mass251.04
IUPAC Name[amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium
SMILESNC(=[NH2+])SCc1ccc(Cl)c2ccccc12
InChIInChI=1S/C12H11ClN2S/c13-11-6-5-8(7-16-12(14)15)9-3-1-2-4-10(9)11/h1-6H,7H2,(H3,14,15)/p+1
InChIKeyUCXFOQVFJUXSPE-UHFFFAOYSA-O
XLogP1.80
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 51.80
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?
The IUPAC name of [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium (CID 59002601) is [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium is NC(=[NH2+])SCc1ccc(Cl)c2ccccc12.
What is the InChIKey of [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium?
The InChIKey is UCXFOQVFJUXSPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11ClN2S/c13-11-6-5-8(7-16-12(14)15)9-3-1-2-4-10(9)11/h1-6H,7H2,(H3,14,15)/p+1.
What are the key properties of [amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium?
[amino-[(4-chloronaphthalen-1-yl)methylsulfanyl]methylidene]azanium has a molecular weight of 251.76 g/mol, XLogP of 1.80, 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 is sourced from PubChem (CID 59002601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).