2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C13H12N4S2 — CID 54940810

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1nnc(Sc2nc3c(cc2C#N)CCCC3)s1
InChIInChI=1S/C13H12N4S2/c1-8-16-17-13(18-8)19-12-10(7-14)6-9-4-2-3-5-11(9)15-12/h6H,2-5H2,1H3
InChIKeySPODCQRIKVQCNF-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.14
Rot. Bonds2

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 54940810) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID54940810
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1nnc(Sc2nc3c(cc2C#N)CCCC3)s1
InChIInChI=1S/C13H12N4S2/c1-8-16-17-13(18-8)19-12-10(7-14)6-9-4-2-3-5-11(9)15-12/h6H,2-5H2,1H3
InChIKeySPODCQRIKVQCNF-UHFFFAOYSA-N
XLogP3.14
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 54940810) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1nnc(Sc2nc3c(cc2C#N)CCCC3)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is SPODCQRIKVQCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c1-8-16-17-13(18-8)19-12-10(7-14)6-9-4-2-3-5-11(9)15-12/h6H,2-5H2,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 288.40 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 54940810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).