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

C13H16N4OS — CID 5270686

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C13H16N4OS/c1-8-12(9(2)17-16-8)15-13(19)14-10-4-6-11(18-3)7-5-10/h4-7H,1-3H3,(H,16,17)(H2,14,15,19)
InChIKeyDXHORHSEVYYVOR-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.84
Rot. Bonds3

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

1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea (PubChem CID 5270686) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea
PubChem CID5270686
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C13H16N4OS/c1-8-12(9(2)17-16-8)15-13(19)14-10-4-6-11(18-3)7-5-10/h4-7H,1-3H3,(H,16,17)(H2,14,15,19)
InChIKeyDXHORHSEVYYVOR-UHFFFAOYSA-N
XLogP2.84
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.84
H-Bond Donors ≤ 53
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 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea (CID 5270686) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2c(C)n[nH]c2C)cc1.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is DXHORHSEVYYVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-12(9(2)17-16-8)15-13(19)14-10-4-6-11(18-3)7-5-10/h4-7H,1-3H3,(H,16,17)(H2,14,15,19).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea?
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 276.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 5270686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).