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

C28H27N7O4S2 — CID 46177122

IUPAC1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C/C(=N/NC(=S)Nc2ccc(OC)cc2)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H27N7O4S2/c1-17(35-25(36)22-6-4-5-7-23(22)26(35)37)24(32-34-28(41)31-19-10-14-21(39-3)15-11-19)16-29-33-27(40)30-18-8-12-20(38-2)13-9-18/h4-17H,1-3H3,(H2,30,33,40)(H2,31,34,41)/b29-16+,32-24-
InChIKeyJRXVXHOAUQRYSO-DBSOFCDOSA-N
MW589.70 g/mol
LogP4.00
Rot. Bonds9

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

1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea (PubChem CID 46177122) has the molecular formula C28H27N7O4S2 and a molecular weight of 589.70 g/mol. Its IUPAC name is 1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea
PubChem CID46177122
Molecular FormulaC28H27N7O4S2
Molecular Weight589.70 g/mol
Exact Mass589.16
IUPAC Name1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C/C(=N/NC(=S)Nc2ccc(OC)cc2)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H27N7O4S2/c1-17(35-25(36)22-6-4-5-7-23(22)26(35)37)24(32-34-28(41)31-19-10-14-21(39-3)15-11-19)16-29-33-27(40)30-18-8-12-20(38-2)13-9-18/h4-17H,1-3H3,(H2,30,33,40)(H2,31,34,41)/b29-16+,32-24-
InChIKeyJRXVXHOAUQRYSO-DBSOFCDOSA-N
XLogP4.00
TPSA128.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.70
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
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
1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea
CID 7934012
1-[(E)-[(1E)-4-(1,3-dioxoisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea
CID 71536477
methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate
CID 6832033
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
CID 679819
1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea
CID 162665226
1-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 6014572
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide
CID 122178482
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596951
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596961
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea (CID 46177122) is 1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C/C(=N/NC(=S)Nc2ccc(OC)cc2)C(C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is JRXVXHOAUQRYSO-DBSOFCDOSA-N. The full InChI is InChI=1S/C28H27N7O4S2/c1-17(35-25(36)22-6-4-5-7-23(22)26(35)37)24(32-34-28(41)31-19-10-14-21(39-3)15-11-19)16-29-33-27(40)30-18-8-12-20(38-2)13-9-18/h4-17H,1-3H3,(H2,30,33,40)(H2,31,34,41)/b29-16+,32-24-.
What are the key properties of 1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea?
1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 589.70 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 46177122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).