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

C16H17N3O3S — CID 135804058

IUPAC1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1ccc(C)cc1)c1ccc(O)c(O)c1O
InChIInChI=1S/C16H17N3O3S/c1-9-3-5-11(6-4-9)17-16(23)19-18-10(2)12-7-8-13(20)15(22)14(12)21/h3-8,20-22H,1-2H3,(H2,17,19,23)/b18-10-
InChIKeyCLEHFCXZCKEIJP-ZDLGFXPLSA-N
MW331.40 g/mol
LogP2.82
Rot. Bonds3

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

1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135804058) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
PubChem CID135804058
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1ccc(C)cc1)c1ccc(O)c(O)c1O
InChIInChI=1S/C16H17N3O3S/c1-9-3-5-11(6-4-9)17-16(23)19-18-10(2)12-7-8-13(20)15(22)14(12)21/h3-8,20-22H,1-2H3,(H2,17,19,23)/b18-10-
InChIKeyCLEHFCXZCKEIJP-ZDLGFXPLSA-N
XLogP2.82
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.82
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
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
Hydrazinecarbothioamide, N-(4-methoxyphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804055

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (CID 135804058) is 1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is C/C(=N/NC(=S)Nc1ccc(C)cc1)c1ccc(O)c(O)c1O.
What is the InChIKey of 1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is CLEHFCXZCKEIJP-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-9-3-5-11(6-4-9)17-16(23)19-18-10(2)12-7-8-13(20)15(22)14(12)21/h3-8,20-22H,1-2H3,(H2,17,19,23)/b18-10-.
What are the key properties of 1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 331.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135804058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).