2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione

C20H20F2N2O3S2 — CID 11597324

IUPAC2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione
SMILESCCCCN1C(=S)C(Nc2ccc(OC(F)F)cc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C20H20F2N2O3S2/c1-2-3-13-24-19(28)17(18(29(24,25)26)14-7-5-4-6-8-14)23-15-9-11-16(12-10-15)27-20(21)22/h4-12,20,23H,2-3,13H2,1H3
InChIKeyHTKGIPVZCTWAPQ-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.84
Rot. Bonds8

About 2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione

2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione (PubChem CID 11597324) has the molecular formula C20H20F2N2O3S2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione.

Molecular Properties

Compound Name2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione
PubChem CID11597324
Molecular FormulaC20H20F2N2O3S2
Molecular Weight438.52 g/mol
Exact Mass438.09
IUPAC Name2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione
SMILESCCCCN1C(=S)C(Nc2ccc(OC(F)F)cc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C20H20F2N2O3S2/c1-2-3-13-24-19(28)17(18(29(24,25)26)14-7-5-4-6-8-14)23-15-9-11-16(12-10-15)27-20(21)22/h4-12,20,23H,2-3,13H2,1H3
InChIKeyHTKGIPVZCTWAPQ-UHFFFAOYSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione 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

2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one
CID 11655461
2-butyl-N-[4-(difluoromethoxy)phenyl]-5-phenyl-3H-1,2-thiazol-4-amine
CID 141146072
tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
CID 87866080
2-butyl-4-(3-hydroxypropylamino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
CID 130229918
1-butyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 69145630
3-[4-(difluoromethoxy)anilino]-4-phenylpyrrole-2,5-dione
CID 71416744
N-butyl-4-(difluoromethoxy)aniline
CID 28623906
1-butyl-N-[4-(difluoromethoxy)phenyl]-4-methylimidazol-2-amine
CID 106561131
tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate
CID 11496938
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 2498787
1-[fluoro(fluoro)methoxy]-4-phenylbenzene
CID 172516407
4-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methoxyethyl)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-[(4-methoxyphenyl)methylamino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
CID 158482411

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione?
The IUPAC name of 2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione (CID 11597324) is 2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione.
What is the SMILES notation for 2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione?
The canonical SMILES for 2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione is CCCCN1C(=S)C(Nc2ccc(OC(F)F)cc2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione?
The InChIKey is HTKGIPVZCTWAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3S2/c1-2-3-13-24-19(28)17(18(29(24,25)26)14-7-5-4-6-8-14)23-15-9-11-16(12-10-15)27-20(21)22/h4-12,20,23H,2-3,13H2,1H3.
What are the key properties of 2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione?
2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione has a molecular weight of 438.52 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione is sourced from PubChem (CID 11597324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).