2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile

C12H12N4S3 — CID 115383388

IUPAC2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile
SMILESCSc1nnc(SCC(N)(C#N)c2ccccc2)s1
InChIInChI=1S/C12H12N4S3/c1-17-10-15-16-11(19-10)18-8-12(14,7-13)9-5-3-2-4-6-9/h2-6H,8,14H2,1H3
InChIKeyQXSWFHGTRIWMFY-UHFFFAOYSA-N
MW308.46 g/mol
LogP2.73
Rot. Bonds5

About 2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile

2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile (PubChem CID 115383388) has the molecular formula C12H12N4S3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile
PubChem CID115383388
Molecular FormulaC12H12N4S3
Molecular Weight308.46 g/mol
Exact Mass308.02
IUPAC Name2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile
SMILESCSc1nnc(SCC(N)(C#N)c2ccccc2)s1
InChIInChI=1S/C12H12N4S3/c1-17-10-15-16-11(19-10)18-8-12(14,7-13)9-5-3-2-4-6-9/h2-6H,8,14H2,1H3
InChIKeyQXSWFHGTRIWMFY-UHFFFAOYSA-N
XLogP2.73
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile?
The IUPAC name of 2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile (CID 115383388) is 2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile.
What is the SMILES notation for 2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile?
The canonical SMILES for 2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile is CSc1nnc(SCC(N)(C#N)c2ccccc2)s1.
What is the InChIKey of 2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile?
The InChIKey is QXSWFHGTRIWMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S3/c1-17-10-15-16-11(19-10)18-8-12(14,7-13)9-5-3-2-4-6-9/h2-6H,8,14H2,1H3.
What are the key properties of 2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile?
2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile has a molecular weight of 308.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanenitrile is sourced from PubChem (CID 115383388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).