2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile

C8H5N5S2 — CID 107551401

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile
SMILESCc1nnc(Sc2nccc(C#N)n2)s1
InChIInChI=1S/C8H5N5S2/c1-5-12-13-8(14-5)15-7-10-3-2-6(4-9)11-7/h2-3H,1H3
InChIKeyNGVLZGOVMNTIDY-UHFFFAOYSA-N
MW235.30 g/mol
LogP1.66
Rot. Bonds2

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile (PubChem CID 107551401) has the molecular formula C8H5N5S2 and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile
PubChem CID107551401
Molecular FormulaC8H5N5S2
Molecular Weight235.30 g/mol
Exact Mass235.00
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile
SMILESCc1nnc(Sc2nccc(C#N)n2)s1
InChIInChI=1S/C8H5N5S2/c1-5-12-13-8(14-5)15-7-10-3-2-6(4-9)11-7/h2-3H,1H3
InChIKeyNGVLZGOVMNTIDY-UHFFFAOYSA-N
XLogP1.66
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile (CID 107551401) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile is Cc1nnc(Sc2nccc(C#N)n2)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile?
The InChIKey is NGVLZGOVMNTIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5S2/c1-5-12-13-8(14-5)15-7-10-3-2-6(4-9)11-7/h2-3H,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile has a molecular weight of 235.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 107551401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).