1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea

C26H23F2N7O2S2 — CID 25159679

IUPAC1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea
SMILESCC(C(/C=N\NC(=S)Nc1ccc(F)cc1)=N\NC(=S)Nc1ccc(F)cc1)N1C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C26H23F2N7O2S2/c1-15(35-23(36)20-4-2-3-5-21(20)24(35)37)22(32-34-26(39)31-19-12-8-17(28)9-13-19)14-29-33-25(38)30-18-10-6-16(27)7-11-18/h2-15,20-21H,1H3,(H2,30,33,38)(H2,31,34,39)/b29-14-,32-22-
InChIKeyNSDQRUATGGWGEV-NZGSVPABSA-N
MW567.65 g/mol
LogP3.70
Rot. Bonds7

About 1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea

1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 25159679) has the molecular formula C26H23F2N7O2S2 and a molecular weight of 567.65 g/mol. Its IUPAC name is 1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea
PubChem CID25159679
Molecular FormulaC26H23F2N7O2S2
Molecular Weight567.65 g/mol
Exact Mass567.13
IUPAC Name1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea
SMILESCC(C(/C=N\NC(=S)Nc1ccc(F)cc1)=N\NC(=S)Nc1ccc(F)cc1)N1C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C26H23F2N7O2S2/c1-15(35-23(36)20-4-2-3-5-21(20)24(35)37)22(32-34-26(39)31-19-12-8-17(28)9-13-19)14-29-33-25(38)30-18-10-6-16(27)7-11-18/h2-15,20-21H,1H3,(H2,30,33,38)(H2,31,34,39)/b29-14-,32-22-
InChIKeyNSDQRUATGGWGEV-NZGSVPABSA-N
XLogP3.70
TPSA110.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 53.70
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-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea
CID 46177122
1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea
CID 71536477
2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-fluorophenyl)propanamide
CID 3828495
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
(2R)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)propanamide
CID 124713104
(2R)-2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)propanamide
CID 98292652
1-[(E)-2-aminopropylideneamino]-3-phenylthiourea
CID 58684536
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea
CID 100561181
1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
CID 904468
1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 3624960

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 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) is 1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea is CC(C(/C=N\NC(=S)Nc1ccc(F)cc1)=N\NC(=S)Nc1ccc(F)cc1)N1C(=O)C2C=CC=CC2C1=O.
What is the InChIKey of 1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is NSDQRUATGGWGEV-NZGSVPABSA-N. The full InChI is InChI=1S/C26H23F2N7O2S2/c1-15(35-23(36)20-4-2-3-5-21(20)24(35)37)22(32-34-26(39)31-19-12-8-17(28)9-13-19)14-29-33-25(38)30-18-10-6-16(27)7-11-18/h2-15,20-21H,1H3,(H2,30,33,38)(H2,31,34,39)/b29-14-,32-22-.
What are the key properties of 1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea?
1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 567.65 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 25159679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).