1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea

C19H20N4S — CID 17268305

IUPAC1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea
SMILESCCc1ccccc1NC(=S)Nc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C19H20N4S/c1-2-16-10-6-7-11-17(16)20-19(24)21-18-12-13-23(22-18)14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H2,20,21,22,24)
InChIKeyDCTVVGZDKZWEDC-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.30
Rot. Bonds5

About 1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea

1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea (PubChem CID 17268305) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea
PubChem CID17268305
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea
SMILESCCc1ccccc1NC(=S)Nc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C19H20N4S/c1-2-16-10-6-7-11-17(16)20-19(24)21-18-12-13-23(22-18)14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H2,20,21,22,24)
InChIKeyDCTVVGZDKZWEDC-UHFFFAOYSA-N
XLogP4.30
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17299221
1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395285
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
CID 17284114
1,3-bis(2-ethylphenyl)thiourea
CID 3034485
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
N-(1-benzylpyrazol-3-yl)-4-ethylbenzamide
CID 19286300
1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17298831
1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 2207015
1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399205
1-(5-chloro-2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17374794
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19395134

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea?
The IUPAC name of 1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea (CID 17268305) is 1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea is CCc1ccccc1NC(=S)Nc1ccn(Cc2ccccc2)n1.
What is the InChIKey of 1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea?
The InChIKey is DCTVVGZDKZWEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-2-16-10-6-7-11-17(16)20-19(24)21-18-12-13-23(22-18)14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea?
1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea has a molecular weight of 336.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea is sourced from PubChem (CID 17268305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).