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

C18H21F2N3O3S — CID 24851698

IUPAC(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-ethylurea
SMILESCCCCN(CC)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H21F2N3O3S/c1-4-6-9-22(5-2)16(24)21-17-23(11-12(3)27-17)13-7-8-14-15(10-13)26-18(19,20)25-14/h7-8,10-11H,4-6,9H2,1-3H3/b21-17-
InChIKeyDUMBMUPPCDTRKY-FXBPSFAMSA-N
MW397.45 g/mol
LogP4.31
Rot. Bonds5

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

(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-ethylurea (PubChem CID 24851698) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 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-ethylurea.

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-ethylurea
PubChem CID24851698
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-ethylurea
SMILESCCCCN(CC)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H21F2N3O3S/c1-4-6-9-22(5-2)16(24)21-17-23(11-12(3)27-17)13-7-8-14-15(10-13)26-18(19,20)25-14/h7-8,10-11H,4-6,9H2,1-3H3/b21-17-
InChIKeyDUMBMUPPCDTRKY-FXBPSFAMSA-N
XLogP4.31
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.31
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-ethylurea?
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-ethylurea (CID 24851698) is (3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-ethylurea.
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-ethylurea?
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-ethylurea is CCCCN(CC)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-ethylurea?
The InChIKey is DUMBMUPPCDTRKY-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-4-6-9-22(5-2)16(24)21-17-23(11-12(3)27-17)13-7-8-14-15(10-13)26-18(19,20)25-14/h7-8,10-11H,4-6,9H2,1-3H3/b21-17-.
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-ethylurea?
(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-ethylurea has a molecular weight of 397.45 g/mol, XLogP of 4.31, 5 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-ethylurea is sourced from PubChem (CID 24851698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).