2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile

C13H12N4O2S3 — CID 9337150

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
SMILESCCCCSc1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)s1
InChIInChI=1S/C13H12N4O2S3/c1-2-3-6-20-12-15-16-13(22-12)21-11-5-4-10(17(18)19)7-9(11)8-14/h4-5,7H,2-3,6H2,1H3
InChIKeyPVBMJPVQYRGXIM-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.36
Rot. Bonds7

About 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile (PubChem CID 9337150) has the molecular formula C13H12N4O2S3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
PubChem CID9337150
Molecular FormulaC13H12N4O2S3
Molecular Weight352.47 g/mol
Exact Mass352.01
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
SMILESCCCCSc1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)s1
InChIInChI=1S/C13H12N4O2S3/c1-2-3-6-20-12-15-16-13(22-12)21-11-5-4-10(17(18)19)7-9(11)8-14/h4-5,7H,2-3,6H2,1H3
InChIKeyPVBMJPVQYRGXIM-UHFFFAOYSA-N
XLogP4.36
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
CID 66126343
4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 2800841
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 30359775
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
CID 113324328
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile
CID 133478355
2-butylsulfanyl-5-nitroaniline
CID 62508477
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 2072579
1-butylsulfanyl-4-nitrobenzene
CID 12617397
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile (CID 9337150) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile is CCCCSc1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile?
The InChIKey is PVBMJPVQYRGXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S3/c1-2-3-6-20-12-15-16-13(22-12)21-11-5-4-10(17(18)19)7-9(11)8-14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile has a molecular weight of 352.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile is sourced from PubChem (CID 9337150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).