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

C9H11N3O3S — CID 135541661

IUPAC[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(N)=S)c1ccc(O)c(O)c1O
InChIInChI=1S/C9H11N3O3S/c1-4(11-12-9(10)16)5-2-3-6(13)8(15)7(5)14/h2-3,13-15H,1H3,(H3,10,12,16)/b11-4-
InChIKeyQXCXUXKLHMKBGN-WCIBSUBMSA-N
MW241.27 g/mol
LogP0.36
Rot. Bonds2

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

[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135541661) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is [(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
PubChem CID135541661
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(N)=S)c1ccc(O)c(O)c1O
InChIInChI=1S/C9H11N3O3S/c1-4(11-12-9(10)16)5-2-3-6(13)8(15)7(5)14/h2-3,13-15H,1H3,(H3,10,12,16)/b11-4-
InChIKeyQXCXUXKLHMKBGN-WCIBSUBMSA-N
XLogP0.36
TPSA111.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.36
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

CID 135480747
CID 135480747
CID 135455078
CID 135455078
CID 136152905
CID 136152905
CID 135542486
CID 135542486
CID 135676243
CID 135676243
CID 25234577
CID 25234577
CID 136152906
CID 136152906
CID 724521
CID 724521
CID 693171
CID 693171
CID 135857443
CID 135857443
CID 136932710
CID 136932710
CID 135615335
CID 135615335

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of [(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (CID 135541661) is [(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for [(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for [(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is C/C(=N/NC(N)=S)c1ccc(O)c(O)c1O.
What is the InChIKey of [(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is QXCXUXKLHMKBGN-WCIBSUBMSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-4(11-12-9(10)16)5-2-3-6(13)8(15)7(5)14/h2-3,13-15H,1H3,(H3,10,12,16)/b11-4-.
What are the key properties of [(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 241.27 g/mol, XLogP of 0.36, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135541661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).