1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea

C13H15FN4S — CID 17282048

IUPAC1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCCn1ccc(NC(=S)NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H15FN4S/c1-2-18-8-7-12(17-18)16-13(19)15-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3,(H2,15,16,17,19)
InChIKeyGVUUVMPLBJTGOP-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.53
Rot. Bonds4

About 1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea

1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 17282048) has the molecular formula C13H15FN4S and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID17282048
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC Name1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCCn1ccc(NC(=S)NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H15FN4S/c1-2-18-8-7-12(17-18)16-13(19)15-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3,(H2,15,16,17,19)
InChIKeyGVUUVMPLBJTGOP-UHFFFAOYSA-N
XLogP2.53
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.53
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-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine
CID 141210636
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401572
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19394989
1-ethyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19284975
1-(2-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17299221
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
CID 17284114
1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
CID 970237
1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19676977
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327201
1-ethyl-N-[1-(4-fluorophenyl)ethyl]pyrazol-3-amine
CID 114251809
1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17263012

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea (CID 17282048) is 1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea is CCn1ccc(NC(=S)NCc2ccc(F)cc2)n1.
What is the InChIKey of 1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is GVUUVMPLBJTGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S/c1-2-18-8-7-12(17-18)16-13(19)15-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 278.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 17282048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).