5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione

C5H6N6S3 — CID 173411587

IUPAC5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCn1nnnc1SCc1n[nH]c(=S)s1
InChIInChI=1S/C5H6N6S3/c1-11-4(7-9-10-11)13-2-3-6-8-5(12)14-3/h2H2,1H3,(H,8,12)
InChIKeyOWKDQLPPFASLFQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.02
Rot. Bonds3

About 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione

5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 173411587) has the molecular formula C5H6N6S3 and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID173411587
Molecular FormulaC5H6N6S3
Molecular Weight246.35 g/mol
Exact Mass245.98
IUPAC Name5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCn1nnnc1SCc1n[nH]c(=S)s1
InChIInChI=1S/C5H6N6S3/c1-11-4(7-9-10-11)13-2-3-6-8-5(12)14-3/h2H2,1H3,(H,8,12)
InChIKeyOWKDQLPPFASLFQ-UHFFFAOYSA-N
XLogP1.02
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 139225402

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione (CID 173411587) is 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione is Cn1nnnc1SCc1n[nH]c(=S)s1.
What is the InChIKey of 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is OWKDQLPPFASLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N6S3/c1-11-4(7-9-10-11)13-2-3-6-8-5(12)14-3/h2H2,1H3,(H,8,12).
What are the key properties of 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 246.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 173411587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).