[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine

C13H12N4S3 — CID 115383212

IUPAC[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine
SMILESCSc1nnc(Sc2nc3ccccc3cc2CN)s1
InChIInChI=1S/C13H12N4S3/c1-18-12-16-17-13(20-12)19-11-9(7-14)6-8-4-2-3-5-10(8)15-11/h2-6H,7,14H2,1H3
InChIKeyKEASEZAWVUIKIS-UHFFFAOYSA-N
MW320.47 g/mol
LogP3.42
Rot. Bonds4

About [2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine

[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine (PubChem CID 115383212) has the molecular formula C13H12N4S3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine.

Molecular Properties

Compound Name[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine
PubChem CID115383212
Molecular FormulaC13H12N4S3
Molecular Weight320.47 g/mol
Exact Mass320.02
IUPAC Name[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine
SMILESCSc1nnc(Sc2nc3ccccc3cc2CN)s1
InChIInChI=1S/C13H12N4S3/c1-18-12-16-17-13(20-12)19-11-9(7-14)6-8-4-2-3-5-10(8)15-11/h2-6H,7,14H2,1H3
InChIKeyKEASEZAWVUIKIS-UHFFFAOYSA-N
XLogP3.42
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methylphenyl)sulfanylquinolin-3-yl]methanamine
CID 63809114
[2-(1,3-thiazol-2-ylsulfanyl)quinolin-3-yl]methanamine
CID 55238883
[2-(4,6-dimethylpyrimidin-2-yl)sulfanylquinolin-3-yl]methanamine
CID 63808788
(2-thiophen-2-ylsulfanylquinolin-3-yl)methanamine
CID 55239413
[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine
CID 63809665
[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-2-yl]hydrazine
CID 115383671
[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-3-yl]methanamine
CID 55238477
[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methanamine
CID 107752046
[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-3-yl]methanamine
CID 104603486
(2-chloroquinolin-3-yl)methanamine
CID 71748539
(2-methylsulfanylquinolin-3-yl)methanol
CID 63835189
2-(6,7-dichloro-3-methylquinoxalin-2-yl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
CID 20821229

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine?
The IUPAC name of [2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine (CID 115383212) is [2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine.
What is the SMILES notation for [2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine?
The canonical SMILES for [2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine is CSc1nnc(Sc2nc3ccccc3cc2CN)s1.
What is the InChIKey of [2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine?
The InChIKey is KEASEZAWVUIKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S3/c1-18-12-16-17-13(20-12)19-11-9(7-14)6-8-4-2-3-5-10(8)15-11/h2-6H,7,14H2,1H3.
What are the key properties of [2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine?
[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine has a molecular weight of 320.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-3-yl]methanamine is sourced from PubChem (CID 115383212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).