[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea

C10H18N4S — CID 12763849

IUPAC[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea
SMILESCc1cc(NC(N)=S)n(CCC(C)C)n1
InChIInChI=1S/C10H18N4S/c1-7(2)4-5-14-9(12-10(11)15)6-8(3)13-14/h6-7H,4-5H2,1-3H3,(H3,11,12,15)
InChIKeyJCOFDOYKHJIQPP-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.89
Rot. Bonds4

About [5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea

[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea (PubChem CID 12763849) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is [5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea
PubChem CID12763849
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea
SMILESCc1cc(NC(N)=S)n(CCC(C)C)n1
InChIInChI=1S/C10H18N4S/c1-7(2)4-5-14-9(12-10(11)15)6-8(3)13-14/h6-7H,4-5H2,1-3H3,(H3,11,12,15)
InChIKeyJCOFDOYKHJIQPP-UHFFFAOYSA-N
XLogP1.89
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea?
The IUPAC name of [5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea (CID 12763849) is [5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea.
What is the SMILES notation for [5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea?
The canonical SMILES for [5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea is Cc1cc(NC(N)=S)n(CCC(C)C)n1.
What is the InChIKey of [5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea?
The InChIKey is JCOFDOYKHJIQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-7(2)4-5-14-9(12-10(11)15)6-8(3)13-14/h6-7H,4-5H2,1-3H3,(H3,11,12,15).
What are the key properties of [5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea?
[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea has a molecular weight of 226.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(3-methylbutyl)pyrazol-3-yl]thiourea is sourced from PubChem (CID 12763849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).