1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea

C17H17F4N3O4S — CID 91034996

IUPAC1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)c(=NC(=O)NC(C)(C)CO)s1
InChIInChI=1S/C17H17F4N3O4S/c1-9-7-24(14(29-9)22-13(26)23-15(2,3)8-25)10-4-5-11-12(6-10)28-17(20,21)16(18,19)27-11/h4-7,25H,8H2,1-3H3,(H,23,26)
InChIKeyPWEICDJTPYWFJT-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.19
Rot. Bonds3

About 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea

1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (PubChem CID 91034996) has the molecular formula C17H17F4N3O4S and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
PubChem CID91034996
Molecular FormulaC17H17F4N3O4S
Molecular Weight435.40 g/mol
Exact Mass435.09
IUPAC Name1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
SMILESCc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)c(=NC(=O)NC(C)(C)CO)s1
InChIInChI=1S/C17H17F4N3O4S/c1-9-7-24(14(29-9)22-13(26)23-15(2,3)8-25)10-4-5-11-12(6-10)28-17(20,21)16(18,19)27-11/h4-7,25H,8H2,1-3H3,(H,23,26)
InChIKeyPWEICDJTPYWFJT-UHFFFAOYSA-N
XLogP3.19
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-3-(2,2,3,3-tetrafluoro-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)thiazol-2(3H)-imine
CID 15451838
(3Z)-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-1-[(4-prop-2-enoxyphenyl)methyl]urea
CID 24852298
(NZ,3R)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide
CID 24852408
(NZ,3S)-3-fluoro-N-[5-methylidene-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-2-ylidene]pyrrolidine-1-carboxamide
CID 24852409
A-988056
CID 24852410
(3Z)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
CID 24852411
(3Z)-1-[1-(4-ethoxyphenyl)ethyl]-1-methyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
CID 24852519
(3Z)-1-benzyl-1-but-2-ynyl-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
CID 24852521
(1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-(2-phenylpropan-2-yl)urea
CID 24852522
(3Z)-1-(1-methoxybutan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
CID 24852630
(3Z)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
CID 24852632
(1Z)-1-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]-3-[(1R)-1-phenylethyl]urea
CID 24852736

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
The IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea (CID 91034996) is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea.
What is the SMILES notation for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
The canonical SMILES for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea is Cc1cn(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)c(=NC(=O)NC(C)(C)CO)s1.
What is the InChIKey of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
The InChIKey is PWEICDJTPYWFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O4S/c1-9-7-24(14(29-9)22-13(26)23-15(2,3)8-25)10-4-5-11-12(6-10)28-17(20,21)16(18,19)27-11/h4-7,25H,8H2,1-3H3,(H,23,26).
What are the key properties of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea?
1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea has a molecular weight of 435.40 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 91034996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).