1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea

C17H19N3O4S — CID 135804051

IUPAC1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESCCOc1ccc(NC(=S)N/N=C(/C)c2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C17H19N3O4S/c1-3-24-12-6-4-11(5-7-12)18-17(25)20-19-10(2)13-8-9-14(21)16(23)15(13)22/h4-9,21-23H,3H2,1-2H3,(H2,18,20,25)/b19-10-
InChIKeyIVXQTEPGJVXVMS-GRSHGNNSSA-N
MW361.42 g/mol
LogP2.91
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea

1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135804051) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
PubChem CID135804051
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESCCOc1ccc(NC(=S)N/N=C(/C)c2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C17H19N3O4S/c1-3-24-12-6-4-11(5-7-12)18-17(25)20-19-10(2)13-8-9-14(21)16(23)15(13)22/h4-9,21-23H,3H2,1-2H3,(H2,18,20,25)/b19-10-
InChIKeyIVXQTEPGJVXVMS-GRSHGNNSSA-N
XLogP2.91
TPSA106.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea
CID 9608144
(3S)-5-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 136036603
(3S)-5-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136036609
3-Ethoxy-4-hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135491239
(4E)-6-hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one N-(4-methoxyphenyl)thiosemicarbazone
CID 21157480
1-[(E)-[7-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-6-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 137661413
Hydrazinecarbothioamide, N-(2-methoxyphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804053
Hydrazinecarbothioamide, N-(3-methoxyphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804054
Hydrazinecarbothioamide, N-(4-methoxyphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804055
Hydrazinecarbothioamide, N-(2-methylphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804056
Hydrazinecarbothioamide, N-(3-methylphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804057
Hydrazinecarbothioamide, N-(4-methylphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804058

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (CID 135804051) is 1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is CCOc1ccc(NC(=S)N/N=C(/C)c2ccc(O)c(O)c2O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is IVXQTEPGJVXVMS-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-3-24-12-6-4-11(5-7-12)18-17(25)20-19-10(2)13-8-9-14(21)16(23)15(13)22/h4-9,21-23H,3H2,1-2H3,(H2,18,20,25)/b19-10-.
What are the key properties of 1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 361.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135804051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).