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

C17H21FN4S — CID 3461195

IUPAC1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1cccc(Cn2cc(NC(=S)NC3CCCCC3)cn2)c1
InChIInChI=1S/C17H21FN4S/c18-14-6-4-5-13(9-14)11-22-12-16(10-19-22)21-17(23)20-15-7-2-1-3-8-15/h4-6,9-10,12,15H,1-3,7-8,11H2,(H2,20,21,23)
InChIKeyUJSSBSXHANUSMH-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.69
Rot. Bonds4

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

1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 3461195) has the molecular formula C17H21FN4S and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID3461195
Molecular FormulaC17H21FN4S
Molecular Weight332.45 g/mol
Exact Mass332.15
IUPAC Name1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1cccc(Cn2cc(NC(=S)NC3CCCCC3)cn2)c1
InChIInChI=1S/C17H21FN4S/c18-14-6-4-5-13(9-14)11-22-12-16(10-19-22)21-17(23)20-15-7-2-1-3-8-15/h4-6,9-10,12,15H,1-3,7-8,11H2,(H2,20,21,23)
InChIKeyUJSSBSXHANUSMH-UHFFFAOYSA-N
XLogP3.69
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.69
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-cyclopropyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677201
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344082
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19344076
1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 51391449
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574387
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19401238
1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea
CID 118792353
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343545
4-fluoro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338140
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 3461195) is 1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea is Fc1cccc(Cn2cc(NC(=S)NC3CCCCC3)cn2)c1.
What is the InChIKey of 1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is UJSSBSXHANUSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4S/c18-14-6-4-5-13(9-14)11-22-12-16(10-19-22)21-17(23)20-15-7-2-1-3-8-15/h4-6,9-10,12,15H,1-3,7-8,11H2,(H2,20,21,23).
What are the key properties of 1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 332.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 3461195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).