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

C16H17N3O4S — CID 135804053

IUPAC1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccccc1NC(=S)N/N=C(/C)c1ccc(O)c(O)c1O
InChIInChI=1S/C16H17N3O4S/c1-9(10-7-8-12(20)15(22)14(10)21)18-19-16(24)17-11-5-3-4-6-13(11)23-2/h3-8,20-22H,1-2H3,(H2,17,19,24)/b18-9-
InChIKeyWXXOKYYQZLODKP-NVMNQCDNSA-N
MW347.40 g/mol
LogP2.52
Rot. Bonds4

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

1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135804053) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
PubChem CID135804053
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccccc1NC(=S)N/N=C(/C)c1ccc(O)c(O)c1O
InChIInChI=1S/C16H17N3O4S/c1-9(10-7-8-12(20)15(22)14(10)21)18-19-16(24)17-11-5-3-4-6-13(11)23-2/h3-8,20-22H,1-2H3,(H2,17,19,24)/b18-9-
InChIKeyWXXOKYYQZLODKP-NVMNQCDNSA-N
XLogP2.52
TPSA106.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.52
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

2-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135480447
1-[(6-Hydroxy-2,2-dimethyl-chroman-4-ylidene)amino]-3-(2-methoxyphenyl)thiourea
CID 46371969
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135472954
(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-(2-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 136036604
(3S)-5-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136036609
(3S)-5-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 136036610
(3S)-3-(4-hydroxy-3-methoxyphenyl)-5-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 136036616
3,4,5-Trimethoxybenzaldehyde N-phenylthiosemicarbazone
CID 7575253
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135716318
Hydrazinecarbothioamide, N-(4-ethoxyphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804051
Hydrazinecarbothioamide, N-(3-methoxyphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804054

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (CID 135804053) is 1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is COc1ccccc1NC(=S)N/N=C(/C)c1ccc(O)c(O)c1O.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is WXXOKYYQZLODKP-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-9(10-7-8-12(20)15(22)14(10)21)18-19-16(24)17-11-5-3-4-6-13(11)23-2/h3-8,20-22H,1-2H3,(H2,17,19,24)/b18-9-.
What are the key properties of 1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 347.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135804053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).