1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea

C18H18F2N4OS3 — CID 18667984

IUPAC1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=S)Nc3c(F)cccc3F)s2)o1
InChIInChI=1S/C18H18F2N4OS3/c1-18(2,3)12-7-21-13(25-12)9-27-14-8-22-17(28-14)24-16(26)23-15-10(19)5-4-6-11(15)20/h4-8H,9H2,1-3H3,(H2,22,23,24,26)
InChIKeyQDTQVMPFBJHXBC-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.81
Rot. Bonds5

About 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea

1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea (PubChem CID 18667984) has the molecular formula C18H18F2N4OS3 and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea
PubChem CID18667984
Molecular FormulaC18H18F2N4OS3
Molecular Weight440.57 g/mol
Exact Mass440.06
IUPAC Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=S)Nc3c(F)cccc3F)s2)o1
InChIInChI=1S/C18H18F2N4OS3/c1-18(2,3)12-7-21-13(25-12)9-27-14-8-22-17(28-14)24-16(26)23-15-10(19)5-4-6-11(15)20/h4-8H,9H2,1-3H3,(H2,22,23,24,26)
InChIKeyQDTQVMPFBJHXBC-UHFFFAOYSA-N
XLogP5.81
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea?
The IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea (CID 18667984) is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea.
What is the SMILES notation for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea?
The canonical SMILES for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea is CC(C)(C)c1cnc(CSc2cnc(NC(=S)Nc3c(F)cccc3F)s2)o1.
What is the InChIKey of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea?
The InChIKey is QDTQVMPFBJHXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4OS3/c1-18(2,3)12-7-21-13(25-12)9-27-14-8-22-17(28-14)24-16(26)23-15-10(19)5-4-6-11(15)20/h4-8H,9H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea?
1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea has a molecular weight of 440.57 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2,6-difluorophenyl)thiourea is sourced from PubChem (CID 18667984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).