methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate

C6H9N3S2 — CID 19969352

IUPACmethyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate
SMILESCSC(=S)Nc1cc(C)[nH]n1
InChIInChI=1S/C6H9N3S2/c1-4-3-5(9-8-4)7-6(10)11-2/h3H,1-2H3,(H2,7,8,9,10)
InChIKeySAMSNBHNQHQDDD-UHFFFAOYSA-N
MW187.29 g/mol
LogP1.78
Rot. Bonds1

About methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate

methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate (PubChem CID 19969352) has the molecular formula C6H9N3S2 and a molecular weight of 187.29 g/mol. Its IUPAC name is methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate
PubChem CID19969352
Molecular FormulaC6H9N3S2
Molecular Weight187.29 g/mol
Exact Mass187.02
IUPAC Namemethyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate
SMILESCSC(=S)Nc1cc(C)[nH]n1
InChIInChI=1S/C6H9N3S2/c1-4-3-5(9-8-4)7-6(10)11-2/h3H,1-2H3,(H2,7,8,9,10)
InChIKeySAMSNBHNQHQDDD-UHFFFAOYSA-N
XLogP1.78
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate?
The IUPAC name of methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate (CID 19969352) is methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate.
What is the SMILES notation for methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate?
The canonical SMILES for methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate is CSC(=S)Nc1cc(C)[nH]n1.
What is the InChIKey of methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate?
The InChIKey is SAMSNBHNQHQDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S2/c1-4-3-5(9-8-4)7-6(10)11-2/h3H,1-2H3,(H2,7,8,9,10).
What are the key properties of methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate?
methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate has a molecular weight of 187.29 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-methyl-1H-pyrazol-3-yl)carbamodithioate is sourced from PubChem (CID 19969352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).