1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea

C13H16N4S — CID 4776648

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C13H16N4S/c1-8-4-6-11(7-5-8)14-13(18)15-12-9(2)16-17-10(12)3/h4-7H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyYYOVRDBWHPQDEO-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.14
Rot. Bonds2

About 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea

1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea (PubChem CID 4776648) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea
PubChem CID4776648
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C13H16N4S/c1-8-4-6-11(7-5-8)14-13(18)15-12-9(2)16-17-10(12)3/h4-7H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyYYOVRDBWHPQDEO-UHFFFAOYSA-N
XLogP3.14
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea (CID 4776648) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2c(C)n[nH]c2C)cc1.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea?
The InChIKey is YYOVRDBWHPQDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-8-4-6-11(7-5-8)14-13(18)15-12-9(2)16-17-10(12)3/h4-7H,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea?
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea has a molecular weight of 260.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 4776648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).