(2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile

C15H17N3S3 — CID 7847700

IUPAC(2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESCC(C)c1ccc(CSc2nnc(S[C@H](C)C#N)s2)cc1
InChIInChI=1S/C15H17N3S3/c1-10(2)13-6-4-12(5-7-13)9-19-14-17-18-15(21-14)20-11(3)8-16/h4-7,10-11H,9H2,1-3H3/t11-/m1/s1
InChIKeyUGEVSZAODOMNAJ-LLVKDONJSA-N
MW335.52 g/mol
LogP4.96
Rot. Bonds6

About (2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile

(2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (PubChem CID 7847700) has the molecular formula C15H17N3S3 and a molecular weight of 335.52 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
PubChem CID7847700
Molecular FormulaC15H17N3S3
Molecular Weight335.52 g/mol
Exact Mass335.06
IUPAC Name(2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESCC(C)c1ccc(CSc2nnc(S[C@H](C)C#N)s2)cc1
InChIInChI=1S/C15H17N3S3/c1-10(2)13-6-4-12(5-7-13)9-19-14-17-18-15(21-14)20-11(3)8-16/h4-7,10-11H,9H2,1-3H3/t11-/m1/s1
InChIKeyUGEVSZAODOMNAJ-LLVKDONJSA-N
XLogP4.96
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The IUPAC name of (2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (CID 7847700) is (2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is CC(C)c1ccc(CSc2nnc(S[C@H](C)C#N)s2)cc1.
What is the InChIKey of (2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The InChIKey is UGEVSZAODOMNAJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N3S3/c1-10(2)13-6-4-12(5-7-13)9-19-14-17-18-15(21-14)20-11(3)8-16/h4-7,10-11H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
(2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile has a molecular weight of 335.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7847700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).