(2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile

C12H11N3S3 — CID 7608324

IUPAC(2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESCc1ccccc1-n1nc(S[C@H](C)C#N)sc1=S
InChIInChI=1S/C12H11N3S3/c1-8-5-3-4-6-10(8)15-12(16)18-11(14-15)17-9(2)7-13/h3-6,9H,1-2H3/t9-/m1/s1
InChIKeyIYBDOGKGXBHNTD-SECBINFHSA-N
MW293.44 g/mol
LogP3.98
Rot. Bonds3

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

(2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (PubChem CID 7608324) has the molecular formula C12H11N3S3 and a molecular weight of 293.44 g/mol. Its IUPAC name is (2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
PubChem CID7608324
Molecular FormulaC12H11N3S3
Molecular Weight293.44 g/mol
Exact Mass293.01
IUPAC Name(2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESCc1ccccc1-n1nc(S[C@H](C)C#N)sc1=S
InChIInChI=1S/C12H11N3S3/c1-8-5-3-4-6-10(8)15-12(16)18-11(14-15)17-9(2)7-13/h3-6,9H,1-2H3/t9-/m1/s1
InChIKeyIYBDOGKGXBHNTD-SECBINFHSA-N
XLogP3.98
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-cyanoethyl)-N-methyl-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8539898
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608000
1-[(2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 8539663
(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8539728
N-[(2R)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7607875
(2R)-N-(3-fluorophenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8539749
(2S)-N-(3-fluorophenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8539743
3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 7607810
2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7608807
3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 8580973
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7608877
N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608087

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The IUPAC name of (2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (CID 7608324) is (2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is Cc1ccccc1-n1nc(S[C@H](C)C#N)sc1=S.
What is the InChIKey of (2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The InChIKey is IYBDOGKGXBHNTD-SECBINFHSA-N. The full InChI is InChI=1S/C12H11N3S3/c1-8-5-3-4-6-10(8)15-12(16)18-11(14-15)17-9(2)7-13/h3-6,9H,1-2H3/t9-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
(2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile has a molecular weight of 293.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7608324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).