5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione

C6H6N4S2 — CID 118428593

IUPAC5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Cn2ccnc2)s1
InChIInChI=1S/C6H6N4S2/c11-6-9-8-5(12-6)3-10-2-1-7-4-10/h1-2,4H,3H2,(H,9,11)
InChIKeySLLJRHWVCAWUFK-UHFFFAOYSA-N
MW198.28 g/mol
LogP1.45
Rot. Bonds2

About 5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione

5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 118428593) has the molecular formula C6H6N4S2 and a molecular weight of 198.28 g/mol. Its IUPAC name is 5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID118428593
Molecular FormulaC6H6N4S2
Molecular Weight198.28 g/mol
Exact Mass198.00
IUPAC Name5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Cn2ccnc2)s1
InChIInChI=1S/C6H6N4S2/c11-6-9-8-5(12-6)3-10-2-1-7-4-10/h1-2,4H,3H2,(H,9,11)
InChIKeySLLJRHWVCAWUFK-UHFFFAOYSA-N
XLogP1.45
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(imidazol-1-ylmethyl)-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-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione
CID 102224792
5-(2-imidazol-1-ylethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 14298067
3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 130585923
5-ethyl-2-(imidazol-1-ylmethyl)-1,3-thiazole
CID 130847397
5-(imidazol-1-ylmethyl)-N-methyl-1,3,4-thiadiazol-2-amine
CID 80608351
2-(imidazol-1-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 131142423
2-chloro-5-(imidazol-1-ylmethyl)-1,3-thiazole
CID 1488034
1-[[3,5-bis(imidazol-1-ylmethyl)-2,4,6-trimethoxyphenyl]methyl]imidazole
CID 102363409
4-(imidazol-1-ylmethyl)-2,5-dimethyl-1,3-thiazole
CID 22285692
1-[(2,3,4,5,6-pentamethylphenyl)methyl]imidazole
CID 53322953
5-[2-(benzimidazol-1-yl)ethyl]-3H-1,3,4-thiadiazole-2-thione
CID 156905621
5-(imidazol-1-ylmethyl)-2H-benzotriazole;hydrochloride
CID 19995935

Frequently Asked Questions

What is the IUPAC name of 5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione (CID 118428593) is 5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(Cn2ccnc2)s1.
What is the InChIKey of 5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is SLLJRHWVCAWUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S2/c11-6-9-8-5(12-6)3-10-2-1-7-4-10/h1-2,4H,3H2,(H,9,11).
What are the key properties of 5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione?
5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 198.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(imidazol-1-ylmethyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 118428593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).