1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea

C20H13ClF3N5O2S — CID 42625162

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea
SMILESO=c1[nH]c2nccc(Oc3ccc(NC(=S)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2[nH]1
InChIInChI=1S/C20H13ClF3N5O2S/c21-14-6-3-11(9-13(14)20(22,23)24)27-19(32)26-10-1-4-12(5-2-10)31-15-7-8-25-17-16(15)28-18(30)29-17/h1-9H,(H2,26,27,32)(H2,25,28,29,30)
InChIKeyQWJTVLQZCAHVHX-UHFFFAOYSA-N
MW479.87 g/mol
LogP5.52
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea (PubChem CID 42625162) has the molecular formula C20H13ClF3N5O2S and a molecular weight of 479.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea
PubChem CID42625162
Molecular FormulaC20H13ClF3N5O2S
Molecular Weight479.87 g/mol
Exact Mass479.04
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea
SMILESO=c1[nH]c2nccc(Oc3ccc(NC(=S)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2[nH]1
InChIInChI=1S/C20H13ClF3N5O2S/c21-14-6-3-11(9-13(14)20(22,23)24)27-19(32)26-10-1-4-12(5-2-10)31-15-7-8-25-17-16(15)28-18(30)29-17/h1-9H,(H2,26,27,32)(H2,25,28,29,30)
InChIKeyQWJTVLQZCAHVHX-UHFFFAOYSA-N
XLogP5.52
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.87
LogP ≤ 55.52
H-Bond Donors ≤ 54
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-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea (CID 42625162) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea is O=c1[nH]c2nccc(Oc3ccc(NC(=S)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2[nH]1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea?
The InChIKey is QWJTVLQZCAHVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O2S/c21-14-6-3-11(9-13(14)20(22,23)24)27-19(32)26-10-1-4-12(5-2-10)31-15-7-8-25-17-16(15)28-18(30)29-17/h1-9H,(H2,26,27,32)(H2,25,28,29,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea has a molecular weight of 479.87 g/mol, XLogP of 5.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]thiourea is sourced from PubChem (CID 42625162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).