1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea

C26H21F2N7O2S2 — CID 71536477

IUPAC1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C1c2ccccc2C(=O)N1CCC(/C=N/NC(=S)Nc1ccc(F)cc1)=N\NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C26H21F2N7O2S2/c27-16-5-9-18(10-6-16)30-25(38)33-29-15-20(32-34-26(39)31-19-11-7-17(28)8-12-19)13-14-35-23(36)21-3-1-2-4-22(21)24(35)37/h1-12,15H,13-14H2,(H2,30,33,38)(H2,31,34,39)/b29-15+,32-20+
InChIKeyVILVSQOKKXCPMK-ZIWQWXAJSA-N
MW565.63 g/mol
LogP4.27
Rot. Bonds8

About 1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea

1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 71536477) has the molecular formula C26H21F2N7O2S2 and a molecular weight of 565.63 g/mol. Its IUPAC name is 1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea
PubChem CID71536477
Molecular FormulaC26H21F2N7O2S2
Molecular Weight565.63 g/mol
Exact Mass565.12
IUPAC Name1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C1c2ccccc2C(=O)N1CCC(/C=N/NC(=S)Nc1ccc(F)cc1)=N\NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C26H21F2N7O2S2/c27-16-5-9-18(10-6-16)30-25(38)33-29-15-20(32-34-26(39)31-19-11-7-17(28)8-12-19)13-14-35-23(36)21-3-1-2-4-22(21)24(35)37/h1-12,15H,13-14H2,(H2,30,33,38)(H2,31,34,39)/b29-15+,32-20+
InChIKeyVILVSQOKKXCPMK-ZIWQWXAJSA-N
XLogP4.27
TPSA110.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 9317894
3-(4-fluoro-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)propanamide
CID 113202778
1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea
CID 46177122
1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea
CID 25159679
N-(4-anilinophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1301535
2-[(2R)-3-(4-fluoroanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 177164418
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-4-fluorobenzamide
CID 22777349
N-(3,5-difluorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 34169021
propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189097
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19189082
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 2712696

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea (CID 71536477) is 1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea is O=C1c2ccccc2C(=O)N1CCC(/C=N/NC(=S)Nc1ccc(F)cc1)=N\NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is VILVSQOKKXCPMK-ZIWQWXAJSA-N. The full InChI is InChI=1S/C26H21F2N7O2S2/c27-16-5-9-18(10-6-16)30-25(38)33-29-15-20(32-34-26(39)31-19-11-7-17(28)8-12-19)13-14-35-23(36)21-3-1-2-4-22(21)24(35)37/h1-12,15H,13-14H2,(H2,30,33,38)(H2,31,34,39)/b29-15+,32-20+.
What are the key properties of 1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea?
1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 565.63 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 71536477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).