1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea

C19H18F2N4OS2 — CID 19703590

IUPAC1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2nc(-c3cccnc3)cs2)c1F
InChIInChI=1S/C19H18F2N4OS2/c1-2-26-16-6-5-14(20)13(17(16)21)7-9-23-18(27)25-19-24-15(11-28-19)12-4-3-8-22-10-12/h3-6,8,10-11H,2,7,9H2,1H3,(H2,23,24,25,27)
InChIKeyFCCANZVMMKOEMH-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.41
Rot. Bonds7

About 1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea

1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea (PubChem CID 19703590) has the molecular formula C19H18F2N4OS2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea
PubChem CID19703590
Molecular FormulaC19H18F2N4OS2
Molecular Weight420.51 g/mol
Exact Mass420.09
IUPAC Name1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea
SMILESCCOc1ccc(F)c(CCNC(=S)Nc2nc(-c3cccnc3)cs2)c1F
InChIInChI=1S/C19H18F2N4OS2/c1-2-26-16-6-5-14(20)13(17(16)21)7-9-23-18(27)25-19-24-15(11-28-19)12-4-3-8-22-10-12/h3-6,8,10-11H,2,7,9H2,1H3,(H2,23,24,25,27)
InChIKeyFCCANZVMMKOEMH-UHFFFAOYSA-N
XLogP4.41
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea (CID 19703590) is 1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea is CCOc1ccc(F)c(CCNC(=S)Nc2nc(-c3cccnc3)cs2)c1F.
What is the InChIKey of 1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea?
The InChIKey is FCCANZVMMKOEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4OS2/c1-2-26-16-6-5-14(20)13(17(16)21)7-9-23-18(27)25-19-24-15(11-28-19)12-4-3-8-22-10-12/h3-6,8,10-11H,2,7,9H2,1H3,(H2,23,24,25,27).
What are the key properties of 1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea?
1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea has a molecular weight of 420.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 19703590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).