1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide

C11H18N5OS+ — CID 7460085

IUPAC1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC(=S)N2CC[NH+](C)CC2)n1
InChIInChI=1S/C11H17N5OS/c1-14-5-7-16(8-6-14)11(18)12-10(17)9-3-4-15(2)13-9/h3-4H,5-8H2,1-2H3,(H,12,17,18)/p+1
InChIKeyMLABEVZWXWSMHP-UHFFFAOYSA-O
MW268.37 g/mol
LogP-1.73
Rot. Bonds1

About 1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide

1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide (PubChem CID 7460085) has the molecular formula C11H18N5OS+ and a molecular weight of 268.37 g/mol. Its IUPAC name is 1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
PubChem CID7460085
Molecular FormulaC11H18N5OS+
Molecular Weight268.37 g/mol
Exact Mass268.12
IUPAC Name1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC(=S)N2CC[NH+](C)CC2)n1
InChIInChI=1S/C11H17N5OS/c1-14-5-7-16(8-6-14)11(18)12-10(17)9-3-4-15(2)13-9/h3-4H,5-8H2,1-2H3,(H,12,17,18)/p+1
InChIKeyMLABEVZWXWSMHP-UHFFFAOYSA-O
XLogP-1.73
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide (CID 7460085) is 1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide is Cn1ccc(C(=O)NC(=S)N2CC[NH+](C)CC2)n1.
What is the InChIKey of 1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
The InChIKey is MLABEVZWXWSMHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N5OS/c1-14-5-7-16(8-6-14)11(18)12-10(17)9-3-4-15(2)13-9/h3-4H,5-8H2,1-2H3,(H,12,17,18)/p+1.
What are the key properties of 1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide?
1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide has a molecular weight of 268.37 g/mol, XLogP of -1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide is sourced from PubChem (CID 7460085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).