(2-methylpyrazol-3-yl)carbamodithioic acid

C5H7N3S2 — CID 14516770

IUPAC(2-methylpyrazol-3-yl)carbamodithioic acid
SMILESCn1nccc1NC(=S)S
InChIInChI=1S/C5H7N3S2/c1-8-4(2-3-6-8)7-5(9)10/h2-3H,1H3,(H2,7,9,10)
InChIKeyOFHYOHQHDDKULD-UHFFFAOYSA-N
MW173.27 g/mol
LogP1.05
Rot. Bonds1

About (2-methylpyrazol-3-yl)carbamodithioic acid

(2-methylpyrazol-3-yl)carbamodithioic acid (PubChem CID 14516770) has the molecular formula C5H7N3S2 and a molecular weight of 173.27 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)carbamodithioic acid.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)carbamodithioic acid
PubChem CID14516770
Molecular FormulaC5H7N3S2
Molecular Weight173.27 g/mol
Exact Mass173.01
IUPAC Name(2-methylpyrazol-3-yl)carbamodithioic acid
SMILESCn1nccc1NC(=S)S
InChIInChI=1S/C5H7N3S2/c1-8-4(2-3-6-8)7-5(9)10/h2-3H,1H3,(H2,7,9,10)
InChIKeyOFHYOHQHDDKULD-UHFFFAOYSA-N
XLogP1.05
TPSA29.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2-methylpyrazol-3-yl)carbamodithioic acid?
The IUPAC name of (2-methylpyrazol-3-yl)carbamodithioic acid (CID 14516770) is (2-methylpyrazol-3-yl)carbamodithioic acid.
What is the SMILES notation for (2-methylpyrazol-3-yl)carbamodithioic acid?
The canonical SMILES for (2-methylpyrazol-3-yl)carbamodithioic acid is Cn1nccc1NC(=S)S.
What is the InChIKey of (2-methylpyrazol-3-yl)carbamodithioic acid?
The InChIKey is OFHYOHQHDDKULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3S2/c1-8-4(2-3-6-8)7-5(9)10/h2-3H,1H3,(H2,7,9,10).
What are the key properties of (2-methylpyrazol-3-yl)carbamodithioic acid?
(2-methylpyrazol-3-yl)carbamodithioic acid has a molecular weight of 173.27 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)carbamodithioic acid is sourced from PubChem (CID 14516770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).