3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile

C10H13N5S2 — CID 661458

IUPAC3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
SMILESCCSc1nnc(N(CCC#N)CCC#N)s1
InChIInChI=1S/C10H13N5S2/c1-2-16-10-14-13-9(17-10)15(7-3-5-11)8-4-6-12/h2-4,7-8H2,1H3
InChIKeyDXVYRHGJEALQAD-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.28
Rot. Bonds7

About 3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile

3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile (PubChem CID 661458) has the molecular formula C10H13N5S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
PubChem CID661458
Molecular FormulaC10H13N5S2
Molecular Weight267.38 g/mol
Exact Mass267.06
IUPAC Name3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
SMILESCCSc1nnc(N(CCC#N)CCC#N)s1
InChIInChI=1S/C10H13N5S2/c1-2-16-10-14-13-9(17-10)15(7-3-5-11)8-4-6-12/h2-4,7-8H2,1H3
InChIKeyDXVYRHGJEALQAD-UHFFFAOYSA-N
XLogP2.28
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile (CID 661458) is 3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile is CCSc1nnc(N(CCC#N)CCC#N)s1.
What is the InChIKey of 3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
The InChIKey is DXVYRHGJEALQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5S2/c1-2-16-10-14-13-9(17-10)15(7-3-5-11)8-4-6-12/h2-4,7-8H2,1H3.
What are the key properties of 3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile?
3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile has a molecular weight of 267.38 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile is sourced from PubChem (CID 661458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).