[amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium

C14H12ClN4S+ — CID 123680628

IUPAC[amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium
SMILESN#CCc1cc(CSC(N)=[N+]=CCl)c2ncccc2c1
InChIInChI=1S/C14H11ClN4S/c15-9-19-14(17)20-8-12-7-10(3-4-16)6-11-2-1-5-18-13(11)12/h1-2,5-7,9,17H,3,8H2/p+1
InChIKeyIIHOUKCINNDEQK-UHFFFAOYSA-O
MW303.80 g/mol
LogP2.18
Rot. Bonds3

About [amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium

[amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium (PubChem CID 123680628) has the molecular formula C14H12ClN4S+ and a molecular weight of 303.80 g/mol. Its IUPAC name is [amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium.

Molecular Properties

Compound Name[amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium
PubChem CID123680628
Molecular FormulaC14H12ClN4S+
Molecular Weight303.80 g/mol
Exact Mass303.05
IUPAC Name[amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium
SMILESN#CCc1cc(CSC(N)=[N+]=CCl)c2ncccc2c1
InChIInChI=1S/C14H11ClN4S/c15-9-19-14(17)20-8-12-7-10(3-4-16)6-11-2-1-5-18-13(11)12/h1-2,5-7,9,17H,3,8H2/p+1
InChIKeyIIHOUKCINNDEQK-UHFFFAOYSA-O
XLogP2.18
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium?
The IUPAC name of [amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium (CID 123680628) is [amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium.
What is the SMILES notation for [amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium?
The canonical SMILES for [amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium is N#CCc1cc(CSC(N)=[N+]=CCl)c2ncccc2c1.
What is the InChIKey of [amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium?
The InChIKey is IIHOUKCINNDEQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11ClN4S/c15-9-19-14(17)20-8-12-7-10(3-4-16)6-11-2-1-5-18-13(11)12/h1-2,5-7,9,17H,3,8H2/p+1.
What are the key properties of [amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium?
[amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium has a molecular weight of 303.80 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[[6-(cyanomethyl)quinolin-8-yl]methylsulfanyl]methylidene]-(chloromethylidene)azanium is sourced from PubChem (CID 123680628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).