1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea

C18H13ClF6N4S — CID 21104962

IUPAC1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)Nc2cnn(C3C=CC(Cl)=CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF6N4S/c19-11-3-7-13(8-4-11)29-15(18(23,24)25)14(9-26-29)28-16(30)27-12-5-1-10(2-6-12)17(20,21)22/h1-7,9,13H,8H2,(H2,27,28,30)
InChIKeyWWTCYYNVESMQHW-UHFFFAOYSA-N
MW466.84 g/mol
LogP6.35
Rot. Bonds3

About 1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 21104962) has the molecular formula C18H13ClF6N4S and a molecular weight of 466.84 g/mol. Its IUPAC name is 1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID21104962
Molecular FormulaC18H13ClF6N4S
Molecular Weight466.84 g/mol
Exact Mass466.05
IUPAC Name1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)Nc2cnn(C3C=CC(Cl)=CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF6N4S/c19-11-3-7-13(8-4-11)29-15(18(23,24)25)14(9-26-29)28-16(30)27-12-5-1-10(2-6-12)17(20,21)22/h1-7,9,13H,8H2,(H2,27,28,30)
InChIKeyWWTCYYNVESMQHW-UHFFFAOYSA-N
XLogP6.35
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 56.35
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-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 21104962) is 1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccc(NC(=S)Nc2cnn(C3C=CC(Cl)=CC3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WWTCYYNVESMQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF6N4S/c19-11-3-7-13(8-4-11)29-15(18(23,24)25)14(9-26-29)28-16(30)27-12-5-1-10(2-6-12)17(20,21)22/h1-7,9,13H,8H2,(H2,27,28,30).
What are the key properties of 1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 466.84 g/mol, XLogP of 6.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 21104962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).