[4-(1-methylpyrazol-4-yl)phenyl]thiourea

C11H12N4S — CID 169356710

IUPAC[4-(1-methylpyrazol-4-yl)phenyl]thiourea
SMILESCn1cc(-c2ccc(NC(N)=S)cc2)cn1
InChIInChI=1S/C11H12N4S/c1-15-7-9(6-13-15)8-2-4-10(5-3-8)14-11(12)16/h2-7H,1H3,(H3,12,14,16)
InChIKeyZSXADRRBIKNDTK-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.74
Rot. Bonds2

About [4-(1-methylpyrazol-4-yl)phenyl]thiourea

[4-(1-methylpyrazol-4-yl)phenyl]thiourea (PubChem CID 169356710) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)phenyl]thiourea.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)phenyl]thiourea
PubChem CID169356710
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name[4-(1-methylpyrazol-4-yl)phenyl]thiourea
SMILESCn1cc(-c2ccc(NC(N)=S)cc2)cn1
InChIInChI=1S/C11H12N4S/c1-15-7-9(6-13-15)8-2-4-10(5-3-8)14-11(12)16/h2-7H,1H3,(H3,12,14,16)
InChIKeyZSXADRRBIKNDTK-UHFFFAOYSA-N
XLogP1.74
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.74
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 [4-(1-methylpyrazol-4-yl)phenyl]thiourea?
The IUPAC name of [4-(1-methylpyrazol-4-yl)phenyl]thiourea (CID 169356710) is [4-(1-methylpyrazol-4-yl)phenyl]thiourea.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)phenyl]thiourea?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)phenyl]thiourea is Cn1cc(-c2ccc(NC(N)=S)cc2)cn1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)phenyl]thiourea?
The InChIKey is ZSXADRRBIKNDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-15-7-9(6-13-15)8-2-4-10(5-3-8)14-11(12)16/h2-7H,1H3,(H3,12,14,16).
What are the key properties of [4-(1-methylpyrazol-4-yl)phenyl]thiourea?
[4-(1-methylpyrazol-4-yl)phenyl]thiourea has a molecular weight of 232.31 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)phenyl]thiourea is sourced from PubChem (CID 169356710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).