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

C15H15N3O3S — CID 135804059

IUPAC1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1ccccc1)c1ccc(O)c(O)c1O
InChIInChI=1S/C15H15N3O3S/c1-9(11-7-8-12(19)14(21)13(11)20)17-18-15(22)16-10-5-3-2-4-6-10/h2-8,19-21H,1H3,(H2,16,18,22)/b17-9-
InChIKeySHTNSUMUGWRNHO-MFOYZWKCSA-N
MW317.37 g/mol
LogP2.51
Rot. Bonds3

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

1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135804059) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
PubChem CID135804059
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1ccccc1)c1ccc(O)c(O)c1O
InChIInChI=1S/C15H15N3O3S/c1-9(11-7-8-12(19)14(21)13(11)20)17-18-15(22)16-10-5-3-2-4-6-10/h2-8,19-21H,1H3,(H2,16,18,22)/b17-9-
InChIKeySHTNSUMUGWRNHO-MFOYZWKCSA-N
XLogP2.51
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methylphenyl)thiourea
CID 135519941
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135676221
1-[(2,4-Dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 3372994
1-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 135691086
1-(2-hydroxyphenyl)ethanone N-(4-methylphenyl)thiosemicarbazone
CID 135490421
1-phenyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea
CID 136245024
3,4-Dihydroxybenzaldehyde 4-phenylthiosemicarbazone
CID 136786868
1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea
CID 136961633
1-(2,4-dichlorophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 135615371
Hydrazinecarbothioamide, N-(4-ethoxyphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804051
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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (CID 135804059) is 1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is C/C(=N/NC(=S)Nc1ccccc1)c1ccc(O)c(O)c1O.
What is the InChIKey of 1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is SHTNSUMUGWRNHO-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-9(11-7-8-12(19)14(21)13(11)20)17-18-15(22)16-10-5-3-2-4-6-10/h2-8,19-21H,1H3,(H2,16,18,22)/b17-9-.
What are the key properties of 1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 317.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135804059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).