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

C20H25F2N3O3S — CID 24851806

IUPAC(3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea
SMILESCCCCN(CCCC)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H25F2N3O3S/c1-4-6-10-24(11-7-5-2)18(26)23-19-25(13-14(3)29-19)15-8-9-16-17(12-15)28-20(21,22)27-16/h8-9,12-13H,4-7,10-11H2,1-3H3/b23-19-
InChIKeyYPIZEIIVFIDQNO-NMWGTECJSA-N
MW425.50 g/mol
LogP5.09
Rot. Bonds7

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

(3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea (PubChem CID 24851806) has the molecular formula C20H25F2N3O3S and a molecular weight of 425.50 g/mol. Its IUPAC name is (3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea.

Molecular Properties

Compound Name(3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea
PubChem CID24851806
Molecular FormulaC20H25F2N3O3S
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC Name(3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea
SMILESCCCCN(CCCC)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H25F2N3O3S/c1-4-6-10-24(11-7-5-2)18(26)23-19-25(13-14(3)29-19)15-8-9-16-17(12-15)28-20(21,22)27-16/h8-9,12-13H,4-7,10-11H2,1-3H3/b23-19-
InChIKeyYPIZEIIVFIDQNO-NMWGTECJSA-N
XLogP5.09
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-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

(E)-N-(benzo[d][1,3]dioxol-5-yl)-2-(3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-yl)acetamide
CID 3157888
N-(1,3-benzodioxol-5-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4547438
3-(1,3-Benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1255551
N-(1,3-benzodioxol-5-yl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135543427
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride
CID 126456739
3-(2,2-Difluoro-1,3-benzodioxol-4-yl)-5-methyl-1,3-thiazol-2-imine
CID 10880146
3-(2,2-Difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2(3h)-imine
CID 15451836
1-[3-(2,2-Difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone
CID 22114896
Tert-butyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-carboxylate
CID 22114900
(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1,1-dimethylurea
CID 23642325
(3Z)-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methyl-1-propan-2-ylurea
CID 24851693
(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea
CID 24851694

Frequently Asked Questions

What is the IUPAC name of (3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea?
The IUPAC name of (3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea (CID 24851806) is (3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea.
What is the SMILES notation for (3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea?
The canonical SMILES for (3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea is CCCCN(CCCC)C(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea?
The InChIKey is YPIZEIIVFIDQNO-NMWGTECJSA-N. The full InChI is InChI=1S/C20H25F2N3O3S/c1-4-6-10-24(11-7-5-2)18(26)23-19-25(13-14(3)29-19)15-8-9-16-17(12-15)28-20(21,22)27-16/h8-9,12-13H,4-7,10-11H2,1-3H3/b23-19-.
What are the key properties of (3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea?
(3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea has a molecular weight of 425.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,1-dibutyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 24851806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).