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

C11H10N4S3 — CID 102625100

IUPAC2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile
SMILESCSc1nnc(Sc2ccc(N)c(CC#N)c2)s1
InChIInChI=1S/C11H10N4S3/c1-16-10-14-15-11(18-10)17-8-2-3-9(13)7(6-8)4-5-12/h2-3,6H,4,13H2,1H3
InChIKeyNLURCUUZURQBNC-UHFFFAOYSA-N
MW294.43 g/mol
LogP3.06
Rot. Bonds4

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

2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile (PubChem CID 102625100) has the molecular formula C11H10N4S3 and a molecular weight of 294.43 g/mol. Its IUPAC name is 2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile
PubChem CID102625100
Molecular FormulaC11H10N4S3
Molecular Weight294.43 g/mol
Exact Mass294.01
IUPAC Name2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile
SMILESCSc1nnc(Sc2ccc(N)c(CC#N)c2)s1
InChIInChI=1S/C11H10N4S3/c1-16-10-14-15-11(18-10)17-8-2-3-9(13)7(6-8)4-5-12/h2-3,6H,4,13H2,1H3
InChIKeyNLURCUUZURQBNC-UHFFFAOYSA-N
XLogP3.06
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382740
2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile
CID 102625051
2-(2-amino-5-thiophen-2-ylsulfanylphenyl)acetonitrile
CID 102625035
2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile
CID 102625033
2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile
CID 102625066
2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile
CID 102625080
1-[2-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114065001
2-(2-amino-5-butylsulfanylphenyl)acetonitrile
CID 102625047
2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
CID 102623761
5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382763
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
CID 113298615
2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624728

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile (CID 102625100) is 2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile is CSc1nnc(Sc2ccc(N)c(CC#N)c2)s1.
What is the InChIKey of 2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile?
The InChIKey is NLURCUUZURQBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S3/c1-16-10-14-15-11(18-10)17-8-2-3-9(13)7(6-8)4-5-12/h2-3,6H,4,13H2,1H3.
What are the key properties of 2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile?
2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile has a molecular weight of 294.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile is sourced from PubChem (CID 102625100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).