(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide

C20H21F3N4O2S — CID 18835633

IUPAC(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C20H21F3N4O2S/c1-10-15-13(26-27-18(24)30)8-19(2,3)9-14(15)29-16(10)17(28)25-12-6-4-5-11(7-12)20(21,22)23/h4-7H,8-9H2,1-3H3,(H,25,28)(H3,24,27,30)/b26-13-
InChIKeyOIGLQDHCWHVGMU-ZMFRSBBQSA-N
MW438.48 g/mol
LogP4.37
Rot. Bonds3

About (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide

(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835633) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835633
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C20H21F3N4O2S/c1-10-15-13(26-27-18(24)30)8-19(2,3)9-14(15)29-16(10)17(28)25-12-6-4-5-11(7-12)20(21,22)23/h4-7H,8-9H2,1-3H3,(H,25,28)(H3,24,27,30)/b26-13-
InChIKeyOIGLQDHCWHVGMU-ZMFRSBBQSA-N
XLogP4.37
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_J(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 6222119
(4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835582
(4Z)-N-(4-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835805
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162364
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161023
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835754
(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835245
(4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156489
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835777
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835603
(4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835310
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835633) is (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2.
What is the InChIKey of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is OIGLQDHCWHVGMU-ZMFRSBBQSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-10-15-13(26-27-18(24)30)8-19(2,3)9-14(15)29-16(10)17(28)25-12-6-4-5-11(7-12)20(21,22)23/h4-7H,8-9H2,1-3H3,(H,25,28)(H3,24,27,30)/b26-13-.
What are the key properties of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 4.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).