N,N,1-trimethylpyrazole-4-carbothioamide

C7H11N3S — CID 163198763

IUPACN,N,1-trimethylpyrazole-4-carbothioamide
SMILESCN(C)C(=S)c1cnn(C)c1
InChIInChI=1S/C7H11N3S/c1-9(2)7(11)6-4-8-10(3)5-6/h4-5H,1-3H3
InChIKeyBLDGENMIOSGMIB-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.66
Rot. Bonds1

About N,N,1-trimethylpyrazole-4-carbothioamide

N,N,1-trimethylpyrazole-4-carbothioamide (PubChem CID 163198763) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is N,N,1-trimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound NameN,N,1-trimethylpyrazole-4-carbothioamide
PubChem CID163198763
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC NameN,N,1-trimethylpyrazole-4-carbothioamide
SMILESCN(C)C(=S)c1cnn(C)c1
InChIInChI=1S/C7H11N3S/c1-9(2)7(11)6-4-8-10(3)5-6/h4-5H,1-3H3
InChIKeyBLDGENMIOSGMIB-UHFFFAOYSA-N
XLogP0.66
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,1-dimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 131067296
1-methylpyrazole-4-carboxylate
CID 6979031
3-(dimethylamino)-1-(1-methylpyrazol-4-yl)propan-1-one
CID 115345842
N-ethyl-N,1-dimethylpyrazole-4-carboxamide;hydrochloride
CID 130678775
4-but-1-en-2-yl-1-methylpyrazole
CID 89160989
fluoromethane;1-methylpyrazole-4-carboxamide
CID 158051819
[1-(dimethylamino)cyclohexyl]-(1-methylpyrazol-4-yl)methanone
CID 79066934
(Z)-2-(3,4-dihydropyrazol-2-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethenamine
CID 167161061
2-methyl-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 79190260
3-[methyl-(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 60989525
N-(3-carbamothioylphenyl)-N,1-dimethylpyrazole-4-carboxamide
CID 62970121
1-methyl-N-propan-2-ylpyrazole-4-carboxamide;molecular hydrogen
CID 169175366

Frequently Asked Questions

What is the IUPAC name of N,N,1-trimethylpyrazole-4-carbothioamide?
The IUPAC name of N,N,1-trimethylpyrazole-4-carbothioamide (CID 163198763) is N,N,1-trimethylpyrazole-4-carbothioamide.
What is the SMILES notation for N,N,1-trimethylpyrazole-4-carbothioamide?
The canonical SMILES for N,N,1-trimethylpyrazole-4-carbothioamide is CN(C)C(=S)c1cnn(C)c1.
What is the InChIKey of N,N,1-trimethylpyrazole-4-carbothioamide?
The InChIKey is BLDGENMIOSGMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c1-9(2)7(11)6-4-8-10(3)5-6/h4-5H,1-3H3.
What are the key properties of N,N,1-trimethylpyrazole-4-carbothioamide?
N,N,1-trimethylpyrazole-4-carbothioamide has a molecular weight of 169.25 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 163198763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).