2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile

C11H10N4S2 — CID 4881920

IUPAC2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C11H10N4S2/c1-8(7-12)16-11-15-14-10(17-11)13-9-5-3-2-4-6-9/h2-6,8H,1H3,(H,13,14)
InChIKeyYCWHMWYIBUFRAI-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.29
Rot. Bonds4

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile (PubChem CID 4881920) has the molecular formula C11H10N4S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
PubChem CID4881920
Molecular FormulaC11H10N4S2
Molecular Weight262.36 g/mol
Exact Mass262.03
IUPAC Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C11H10N4S2/c1-8(7-12)16-11-15-14-10(17-11)13-9-5-3-2-4-6-9/h2-6,8H,1H3,(H,13,14)
InChIKeyYCWHMWYIBUFRAI-UHFFFAOYSA-N
XLogP3.29
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile (CID 4881920) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile is CC(C#N)Sc1nnc(Nc2ccccc2)s1.
What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
The InChIKey is YCWHMWYIBUFRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S2/c1-8(7-12)16-11-15-14-10(17-11)13-9-5-3-2-4-6-9/h2-6,8H,1H3,(H,13,14).
What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile?
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile has a molecular weight of 262.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 4881920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).