1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea

C17H20F2N4S2 — CID 24574462

IUPAC1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)Nc2ccnn2C2CCCCC2)cc1
InChIInChI=1S/C17H20F2N4S2/c18-16(19)25-14-8-6-12(7-9-14)21-17(24)22-15-10-11-20-23(15)13-4-2-1-3-5-13/h6-11,13,16H,1-5H2,(H2,21,22,24)
InChIKeyTZXQWXZOPSJFRP-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.51
Rot. Bonds5

About 1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea

1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (PubChem CID 24574462) has the molecular formula C17H20F2N4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
PubChem CID24574462
Molecular FormulaC17H20F2N4S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)Nc2ccnn2C2CCCCC2)cc1
InChIInChI=1S/C17H20F2N4S2/c18-16(19)25-14-8-6-12(7-9-14)21-17(24)22-15-10-11-20-23(15)13-4-2-1-3-5-13/h6-11,13,16H,1-5H2,(H2,21,22,24)
InChIKeyTZXQWXZOPSJFRP-UHFFFAOYSA-N
XLogP5.51
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (CID 24574462) is 1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is FC(F)Sc1ccc(NC(=S)Nc2ccnn2C2CCCCC2)cc1.
What is the InChIKey of 1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is TZXQWXZOPSJFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4S2/c18-16(19)25-14-8-6-12(7-9-14)21-17(24)22-15-10-11-20-23(15)13-4-2-1-3-5-13/h6-11,13,16H,1-5H2,(H2,21,22,24).
What are the key properties of 1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 382.51 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 24574462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).