1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea

C19H18ClF4N3S — CID 3686571

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Cl
InChIInChI=1S/C19H18ClF4N3S/c20-14-11-13(5-6-15(14)21)25-18(28)26-16-10-12(19(22,23)24)4-7-17(16)27-8-2-1-3-9-27/h4-7,10-11H,1-3,8-9H2,(H2,25,26,28)
InChIKeyWLWLGIXJPYZQSB-UHFFFAOYSA-N
MW431.89 g/mol
LogP6.30
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 3686571) has the molecular formula C19H18ClF4N3S and a molecular weight of 431.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea
PubChem CID3686571
Molecular FormulaC19H18ClF4N3S
Molecular Weight431.89 g/mol
Exact Mass431.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Cl
InChIInChI=1S/C19H18ClF4N3S/c20-14-11-13(5-6-15(14)21)25-18(28)26-16-10-12(19(22,23)24)4-7-17(16)27-8-2-1-3-9-27/h4-7,10-11H,1-3,8-9H2,(H2,25,26,28)
InChIKeyWLWLGIXJPYZQSB-UHFFFAOYSA-N
XLogP6.30
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.89
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea (CID 3686571) is 1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea is Fc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WLWLGIXJPYZQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N3S/c20-14-11-13(5-6-15(14)21)25-18(28)26-16-10-12(19(22,23)24)4-7-17(16)27-8-2-1-3-9-27/h4-7,10-11H,1-3,8-9H2,(H2,25,26,28).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 431.89 g/mol, XLogP of 6.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 3686571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).