(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea

C17H19F2N3O3S — CID 24851694

IUPAC(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea
SMILESCCCCN(C)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C17H19F2N3O3S/c1-4-5-8-21(3)15(23)20-16-22(10-11(2)26-16)12-6-7-13-14(9-12)25-17(18,19)24-13/h6-7,9-10H,4-5,8H2,1-3H3/b20-16-
InChIKeyTYBLOHIMVGKWDP-SILNSSARSA-N
MW383.42 g/mol
LogP3.92
Rot. Bonds4

About (3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea

(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea (PubChem CID 24851694) has the molecular formula C17H19F2N3O3S and a molecular weight of 383.42 g/mol. Its IUPAC name is (3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea.

Molecular Properties

Compound Name(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea
PubChem CID24851694
Molecular FormulaC17H19F2N3O3S
Molecular Weight383.42 g/mol
Exact Mass383.11
IUPAC Name(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea
SMILESCCCCN(C)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C17H19F2N3O3S/c1-4-5-8-21(3)15(23)20-16-22(10-11(2)26-16)12-6-7-13-14(9-12)25-17(18,19)24-13/h6-7,9-10H,4-5,8H2,1-3H3/b20-16-
InChIKeyTYBLOHIMVGKWDP-SILNSSARSA-N
XLogP3.92
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea?
The IUPAC name of (3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea (CID 24851694) is (3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea.
What is the SMILES notation for (3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea?
The canonical SMILES for (3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea is CCCCN(C)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea?
The InChIKey is TYBLOHIMVGKWDP-SILNSSARSA-N. The full InChI is InChI=1S/C17H19F2N3O3S/c1-4-5-8-21(3)15(23)20-16-22(10-11(2)26-16)12-6-7-13-14(9-12)25-17(18,19)24-13/h6-7,9-10H,4-5,8H2,1-3H3/b20-16-.
What are the key properties of (3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea?
(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea has a molecular weight of 383.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea is sourced from PubChem (CID 24851694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).