3-methylpyrazole-1-carbothioamide

C5H7N3S — CID 5130173

IUPAC3-methylpyrazole-1-carbothioamide
SMILESCc1ccn(C(N)=S)n1
InChIInChI=1S/C5H7N3S/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9)
InChIKeyJOZFNUDIGNJDSC-UHFFFAOYSA-N
MW141.20 g/mol
LogP0.28
Rot. Bonds

About 3-methylpyrazole-1-carbothioamide

3-methylpyrazole-1-carbothioamide (PubChem CID 5130173) has the molecular formula C5H7N3S and a molecular weight of 141.20 g/mol. Its IUPAC name is 3-methylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-methylpyrazole-1-carbothioamide
PubChem CID5130173
Molecular FormulaC5H7N3S
Molecular Weight141.20 g/mol
Exact Mass141.04
IUPAC Name3-methylpyrazole-1-carbothioamide
SMILESCc1ccn(C(N)=S)n1
InChIInChI=1S/C5H7N3S/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9)
InChIKeyJOZFNUDIGNJDSC-UHFFFAOYSA-N
XLogP0.28
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.20
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3(or 5)-Methyl-1H-pyrazole-1-carboxamide
CID 242452
3-methyl-1H-pyrazole-1-carboximidamide
CID 14833242
3-methyl-1H-pyrazole-1-carboximidamide hydrochloride
CID 45261134
1H-Pyrazole-1-carbothioamide
CID 1480595
3-(isothiocyanatomethyl)-1-methyl-1H-pyrazole
CID 82873519
1-methyl-1H-Pyrazole-5-carbothioamide
CID 83387099
5-(Trifluoromethyl)pyrazole-1-carbothioamide
CID 87740592
3-(Trifluoromethyl)pyrazole-1-carbothioamide
CID 142767908
[3-(Trifluoromethyl)pyrazol-1-yl]methanamine
CID 154938291
1H-Pyrazole-1-carboxamide, 5-methyl-
CID 2753081
(Ethylamino)(3-methylpyrazolyl)methane-1-thione
CID 728304
3-Methylpyrazole-1-carbonitrile
CID 12566431

Frequently Asked Questions

What is the IUPAC name of 3-methylpyrazole-1-carbothioamide?
The IUPAC name of 3-methylpyrazole-1-carbothioamide (CID 5130173) is 3-methylpyrazole-1-carbothioamide.
What is the SMILES notation for 3-methylpyrazole-1-carbothioamide?
The canonical SMILES for 3-methylpyrazole-1-carbothioamide is Cc1ccn(C(N)=S)n1.
What is the InChIKey of 3-methylpyrazole-1-carbothioamide?
The InChIKey is JOZFNUDIGNJDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3S/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9).
What are the key properties of 3-methylpyrazole-1-carbothioamide?
3-methylpyrazole-1-carbothioamide has a molecular weight of 141.20 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrazole-1-carbothioamide is sourced from PubChem (CID 5130173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).