N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide

C9H8N6S — CID 146278870

IUPACN-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide
SMILESCn1nc(C#N)cc1NC(=S)n1ccnc1
InChIInChI=1S/C9H8N6S/c1-14-8(4-7(5-10)13-14)12-9(16)15-3-2-11-6-15/h2-4,6H,1H3,(H,12,16)
InChIKeyYPUPNTPVRQAIAB-UHFFFAOYSA-N
MW232.27 g/mol
LogP0.73
Rot. Bonds1

About N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide

N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide (PubChem CID 146278870) has the molecular formula C9H8N6S and a molecular weight of 232.27 g/mol. Its IUPAC name is N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide.

Molecular Properties

Compound NameN-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide
PubChem CID146278870
Molecular FormulaC9H8N6S
Molecular Weight232.27 g/mol
Exact Mass232.05
IUPAC NameN-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide
SMILESCn1nc(C#N)cc1NC(=S)n1ccnc1
InChIInChI=1S/C9H8N6S/c1-14-8(4-7(5-10)13-14)12-9(16)15-3-2-11-6-15/h2-4,6H,1H3,(H,12,16)
InChIKeyYPUPNTPVRQAIAB-UHFFFAOYSA-N
XLogP0.73
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(1-methyl-1H-imidazol-2-yl)-1H-pyrazol-5-amine
CID 13861132
N-[5-(difluoromethyl)-2-methylpyrazol-3-yl]imidazole-1-carbothioamide
CID 146278903
N-[3-(difluoromethyl)-1-(1,1-dihydroxyethyl)pyrazol-5-yl]imidazole-1-carbothioamide
CID 146284533
N-(1H-imidazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazol-5-amine
CID 173838890
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,5-dimethylpyrazol-3-amine
CID 113290172
3-(Difluoromethyl)-5-imidazol-1-yl-1-(trideuteriomethyl)pyrazole;methanethioamide
CID 162252532
3-(Difluoromethyl)-5-imidazol-1-yl-1-methylpyrazole;methanethioamide
CID 162252534
4-fluoro-1-methyl-3-(1-methyl-1H-imidazol-2-yl)-1H-pyrazol-5-amine
CID 165492554
5-N-(3-imidazol-1-ylpropyl)-1,3-dimethylpyrazole-4,5-diamine
CID 9942756
5-N-(1-imidazol-1-ylpropyl)-1,3-dimethylpyrazole-4,5-diamine
CID 69941857
3-Methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine
CID 87456464
3-Methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine chloride
CID 87951500

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide?
The IUPAC name of N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide (CID 146278870) is N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide.
What is the SMILES notation for N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide?
The canonical SMILES for N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide is Cn1nc(C#N)cc1NC(=S)n1ccnc1.
What is the InChIKey of N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide?
The InChIKey is YPUPNTPVRQAIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6S/c1-14-8(4-7(5-10)13-14)12-9(16)15-3-2-11-6-15/h2-4,6H,1H3,(H,12,16).
What are the key properties of N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide?
N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide has a molecular weight of 232.27 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-methylpyrazol-5-yl)imidazole-1-carbothioamide is sourced from PubChem (CID 146278870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).