2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile

C9H14N4S2 — CID 94688069

IUPAC2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESCCCCN(C)c1nnc(SCC#N)s1
InChIInChI=1S/C9H14N4S2/c1-3-4-6-13(2)8-11-12-9(15-8)14-7-5-10/h3-4,6-7H2,1-2H3
InChIKeyYOPKIOASGIXXBH-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.39
Rot. Bonds6

About 2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile

2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 94688069) has the molecular formula C9H14N4S2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID94688069
Molecular FormulaC9H14N4S2
Molecular Weight242.37 g/mol
Exact Mass242.07
IUPAC Name2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESCCCCN(C)c1nnc(SCC#N)s1
InChIInChI=1S/C9H14N4S2/c1-3-4-6-13(2)8-11-12-9(15-8)14-7-5-10/h3-4,6-7H2,1-2H3
InChIKeyYOPKIOASGIXXBH-UHFFFAOYSA-N
XLogP2.39
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (CID 94688069) is 2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile is CCCCN(C)c1nnc(SCC#N)s1.
What is the InChIKey of 2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is YOPKIOASGIXXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S2/c1-3-4-6-13(2)8-11-12-9(15-8)14-7-5-10/h3-4,6-7H2,1-2H3.
What are the key properties of 2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 242.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 94688069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).