2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile

C8H12N4S2 — CID 94685013

IUPAC2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESCCN(CC)c1nnc(SCC#N)s1
InChIInChI=1S/C8H12N4S2/c1-3-12(4-2)7-10-11-8(14-7)13-6-5-9/h3-4,6H2,1-2H3
InChIKeyDZVUQQHRZHFSLQ-UHFFFAOYSA-N
MW228.35 g/mol
LogP2.00
Rot. Bonds5

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

2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 94685013) has the molecular formula C8H12N4S2 and a molecular weight of 228.35 g/mol. Its IUPAC name is 2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID94685013
Molecular FormulaC8H12N4S2
Molecular Weight228.35 g/mol
Exact Mass228.05
IUPAC Name2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESCCN(CC)c1nnc(SCC#N)s1
InChIInChI=1S/C8H12N4S2/c1-3-12(4-2)7-10-11-8(14-7)13-6-5-9/h3-4,6H2,1-2H3
InChIKeyDZVUQQHRZHFSLQ-UHFFFAOYSA-N
XLogP2.00
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (CID 94685013) is 2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile is CCN(CC)c1nnc(SCC#N)s1.
What is the InChIKey of 2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is DZVUQQHRZHFSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S2/c1-3-12(4-2)7-10-11-8(14-7)13-6-5-9/h3-4,6H2,1-2H3.
What are the key properties of 2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 228.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(diethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 94685013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).