N,N-dimethyl-1H-pyrazole-4-carbothioamide

C6H9N3S — CID 172757828

IUPACN,N-dimethyl-1H-pyrazole-4-carbothioamide
SMILESCN(C)C(=S)c1cn[nH]c1
InChIInChI=1S/C6H9N3S/c1-9(2)6(10)5-3-7-8-4-5/h3-4H,1-2H3,(H,7,8)
InChIKeyLGRSEMRBYMRLCW-UHFFFAOYSA-N
MW155.23 g/mol
LogP0.65
Rot. Bonds1

About N,N-dimethyl-1H-pyrazole-4-carbothioamide

N,N-dimethyl-1H-pyrazole-4-carbothioamide (PubChem CID 172757828) has the molecular formula C6H9N3S and a molecular weight of 155.23 g/mol. Its IUPAC name is N,N-dimethyl-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound NameN,N-dimethyl-1H-pyrazole-4-carbothioamide
PubChem CID172757828
Molecular FormulaC6H9N3S
Molecular Weight155.23 g/mol
Exact Mass155.05
IUPAC NameN,N-dimethyl-1H-pyrazole-4-carbothioamide
SMILESCN(C)C(=S)c1cn[nH]c1
InChIInChI=1S/C6H9N3S/c1-9(2)6(10)5-3-7-8-4-5/h3-4H,1-2H3,(H,7,8)
InChIKeyLGRSEMRBYMRLCW-UHFFFAOYSA-N
XLogP0.65
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.23
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N,N-dimethyl-1H-pyrazole-4-carbothioamide?
The IUPAC name of N,N-dimethyl-1H-pyrazole-4-carbothioamide (CID 172757828) is N,N-dimethyl-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for N,N-dimethyl-1H-pyrazole-4-carbothioamide?
The canonical SMILES for N,N-dimethyl-1H-pyrazole-4-carbothioamide is CN(C)C(=S)c1cn[nH]c1.
What is the InChIKey of N,N-dimethyl-1H-pyrazole-4-carbothioamide?
The InChIKey is LGRSEMRBYMRLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S/c1-9(2)6(10)5-3-7-8-4-5/h3-4H,1-2H3,(H,7,8).
What are the key properties of N,N-dimethyl-1H-pyrazole-4-carbothioamide?
N,N-dimethyl-1H-pyrazole-4-carbothioamide has a molecular weight of 155.23 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 172757828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).