1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea

C13H16N4S — CID 17123887

IUPAC1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
SMILESCCc1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1
InChIInChI=1S/C13H16N4S/c1-3-10-4-6-11(7-5-10)14-13(18)15-12-8-9(2)16-17-12/h4-8H,3H2,1-2H3,(H3,14,15,16,17,18)
InChIKeyWMZHEBQZBLMLRA-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.09
Rot. Bonds3

About 1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea

1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea (PubChem CID 17123887) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
PubChem CID17123887
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
SMILESCCc1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1
InChIInChI=1S/C13H16N4S/c1-3-10-4-6-11(7-5-10)14-13(18)15-12-8-9(2)16-17-12/h4-8H,3H2,1-2H3,(H3,14,15,16,17,18)
InChIKeyWMZHEBQZBLMLRA-UHFFFAOYSA-N
XLogP3.09
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylphenyl)-N-(5-methyl-1H-pyrazol-3-yl)propanamide
CID 47215997
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea
CID 19687440
1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea
CID 2384954
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 4-ethylbenzoate
CID 46860569
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea
CID 2396748
1-(5-ethyl-1H-pyrazol-3-yl)-3-(4-methylphenyl)urea
CID 104620407
(5-methyl-1H-pyrazol-3-yl)carbamic acid
CID 23091960
N-(4-methylphenyl)-N'-(5-methyl-1H-pyrazol-3-yl)oxamide
CID 63820246
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide
CID 134111599
tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate
CID 84554176

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea (CID 17123887) is 1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea is CCc1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The InChIKey is WMZHEBQZBLMLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-3-10-4-6-11(7-5-10)14-13(18)15-12-8-9(2)16-17-12/h4-8H,3H2,1-2H3,(H3,14,15,16,17,18).
What are the key properties of 1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea has a molecular weight of 260.37 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea is sourced from PubChem (CID 17123887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).