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

C17H21FN4S — CID 978055

IUPAC1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1ccc(Cn2cc(NC(=S)NC3CCCCC3)cn2)cc1
InChIInChI=1S/C17H21FN4S/c18-14-8-6-13(7-9-14)11-22-12-16(10-19-22)21-17(23)20-15-4-2-1-3-5-15/h6-10,12,15H,1-5,11H2,(H2,20,21,23)
InChIKeySCKPRDWHSHOEKZ-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.69
Rot. Bonds4

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

1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 978055) has the molecular formula C17H21FN4S and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID978055
Molecular FormulaC17H21FN4S
Molecular Weight332.45 g/mol
Exact Mass332.15
IUPAC Name1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1ccc(Cn2cc(NC(=S)NC3CCCCC3)cn2)cc1
InChIInChI=1S/C17H21FN4S/c18-14-8-6-13(7-9-14)11-22-12-16(10-19-22)21-17(23)20-15-4-2-1-3-5-15/h6-10,12,15H,1-5,11H2,(H2,20,21,23)
InChIKeySCKPRDWHSHOEKZ-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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 978055) is 1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is Fc1ccc(Cn2cc(NC(=S)NC3CCCCC3)cn2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is SCKPRDWHSHOEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4S/c18-14-8-6-13(7-9-14)11-22-12-16(10-19-22)21-17(23)20-15-4-2-1-3-5-15/h6-10,12,15H,1-5,11H2,(H2,20,21,23).
What are the key properties of 1-cyclohexyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-cyclohexyl-3-[1-[(4-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-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 978055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).