(5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid

C6H9N3S3 — CID 45095355

IUPAC(5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid
SMILESCCc1nnc(N(C)C(=S)S)s1
InChIInChI=1S/C6H9N3S3/c1-3-4-7-8-5(12-4)9(2)6(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyONMXKUFNZVCFKV-UHFFFAOYSA-N
MW219.36 g/mol
LogP1.75
Rot. Bonds2

About (5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid

(5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid (PubChem CID 45095355) has the molecular formula C6H9N3S3 and a molecular weight of 219.36 g/mol. Its IUPAC name is (5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid.

Molecular Properties

Compound Name(5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid
PubChem CID45095355
Molecular FormulaC6H9N3S3
Molecular Weight219.36 g/mol
Exact Mass219.00
IUPAC Name(5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid
SMILESCCc1nnc(N(C)C(=S)S)s1
InChIInChI=1S/C6H9N3S3/c1-3-4-7-8-5(12-4)9(2)6(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyONMXKUFNZVCFKV-UHFFFAOYSA-N
XLogP1.75
TPSA29.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid?
The IUPAC name of (5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid (CID 45095355) is (5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid.
What is the SMILES notation for (5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid?
The canonical SMILES for (5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid is CCc1nnc(N(C)C(=S)S)s1.
What is the InChIKey of (5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid?
The InChIKey is ONMXKUFNZVCFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S3/c1-3-4-7-8-5(12-4)9(2)6(10)11/h3H2,1-2H3,(H,10,11).
What are the key properties of (5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid?
(5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid has a molecular weight of 219.36 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3,4-thiadiazol-2-yl)-methylcarbamodithioic acid is sourced from PubChem (CID 45095355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).