1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea

C24H20ClF3N4O2S — CID 71454940

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea
SMILESO=C(c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1)N1CCCC1
InChIInChI=1S/C24H20ClF3N4O2S/c25-20-7-6-16(13-19(20)24(26,27)28)31-23(35)30-15-4-3-5-17(12-15)34-18-8-9-29-21(14-18)22(33)32-10-1-2-11-32/h3-9,12-14H,1-2,10-11H2,(H2,30,31,35)
InChIKeyASEAIXUTOLPRCC-UHFFFAOYSA-N
MW520.96 g/mol
LogP6.59
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea (PubChem CID 71454940) has the molecular formula C24H20ClF3N4O2S and a molecular weight of 520.96 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea
PubChem CID71454940
Molecular FormulaC24H20ClF3N4O2S
Molecular Weight520.96 g/mol
Exact Mass520.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea
SMILESO=C(c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1)N1CCCC1
InChIInChI=1S/C24H20ClF3N4O2S/c25-20-7-6-16(13-19(20)24(26,27)28)31-23(35)30-15-4-3-5-17(12-15)34-18-8-9-29-21(14-18)22(33)32-10-1-2-11-32/h3-9,12-14H,1-2,10-11H2,(H2,30,31,35)
InChIKeyASEAIXUTOLPRCC-UHFFFAOYSA-N
XLogP6.59
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 56.59
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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea (CID 71454940) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea is O=C(c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1)N1CCCC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea?
The InChIKey is ASEAIXUTOLPRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2S/c25-20-7-6-16(13-19(20)24(26,27)28)31-23(35)30-15-4-3-5-17(12-15)34-18-8-9-29-21(14-18)22(33)32-10-1-2-11-32/h3-9,12-14H,1-2,10-11H2,(H2,30,31,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea has a molecular weight of 520.96 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]phenyl]thiourea is sourced from PubChem (CID 71454940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).