5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C12H20N4S6 — CID 159807202

IUPAC5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCSc1n[nH]c(=S)s1.CCCCSc1n[nH]c(=S)s1
InChIInChI=1S/2C6H10N2S3/c2*1-2-3-4-10-6-8-7-5(9)11-6/h2*2-4H2,1H3,(H,7,9)
InChIKeyNKOAAXASAIGLBD-UHFFFAOYSA-N
MW412.72 g/mol
LogP6.19
Rot. Bonds8

About 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 159807202) has the molecular formula C12H20N4S6 and a molecular weight of 412.72 g/mol. Its IUPAC name is 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID159807202
Molecular FormulaC12H20N4S6
Molecular Weight412.72 g/mol
Exact Mass412.00
IUPAC Name5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCSc1n[nH]c(=S)s1.CCCCSc1n[nH]c(=S)s1
InChIInChI=1S/2C6H10N2S3/c2*1-2-3-4-10-6-8-7-5(9)11-6/h2*2-4H2,1H3,(H,7,9)
InChIKeyNKOAAXASAIGLBD-UHFFFAOYSA-N
XLogP6.19
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione 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

5-(Hexylthio)-1,3,4-thiadiazole-2-thiol
CID 2736514
5,5'-(Tetramethylenedithio)di-1,3,4-thiadiazole-2-thiol
CID 3034153
5-(Sec-butylthio)-1,3,4-thiadiazole-2-thiol
CID 2818223
5-(Propylthio)-1,3,4-thiadiazole-2-thiol
CID 1873397
5-(Butylthio)-1,3,4-thiadiazole-2-thiol
CID 2818225
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 21357250
5-Heptylthio-1,3,4-thiadiazole-2-thiol
CID 43833465
5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 54197766
5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 57012659
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propan-2-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 57024362
5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 57145398
CID 59093732
CID 59093732

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 159807202) is 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCCSc1n[nH]c(=S)s1.CCCCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NKOAAXASAIGLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10N2S3/c2*1-2-3-4-10-6-8-7-5(9)11-6/h2*2-4H2,1H3,(H,7,9).
What are the key properties of 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 412.72 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 159807202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).