1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide

C10H17N5OS — CID 17278947

IUPAC1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide
SMILESCC(C)CNC(=S)Nc1cn(C)nc1C(N)=O
InChIInChI=1S/C10H17N5OS/c1-6(2)4-12-10(17)13-7-5-15(3)14-8(7)9(11)16/h5-6H,4H2,1-3H3,(H2,11,16)(H2,12,13,17)
InChIKeyGVQHHOZQJAMETQ-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.46
Rot. Bonds4

About 1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide

1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide (PubChem CID 17278947) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide
PubChem CID17278947
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide
SMILESCC(C)CNC(=S)Nc1cn(C)nc1C(N)=O
InChIInChI=1S/C10H17N5OS/c1-6(2)4-12-10(17)13-7-5-15(3)14-8(7)9(11)16/h5-6H,4H2,1-3H3,(H2,11,16)(H2,12,13,17)
InChIKeyGVQHHOZQJAMETQ-UHFFFAOYSA-N
XLogP0.46
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.46
H-Bond Donors ≤ 53
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-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide (CID 17278947) is 1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide is CC(C)CNC(=S)Nc1cn(C)nc1C(N)=O.
What is the InChIKey of 1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide?
The InChIKey is GVQHHOZQJAMETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-6(2)4-12-10(17)13-7-5-15(3)14-8(7)9(11)16/h5-6H,4H2,1-3H3,(H2,11,16)(H2,12,13,17).
What are the key properties of 1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide?
1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide has a molecular weight of 255.35 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide is sourced from PubChem (CID 17278947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).