1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

C10H13N3O3S — CID 139078838

IUPAC1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C10H13N3O3S/c1-2-11-10(17)13-12-5-6-3-4-7(14)9(16)8(6)15/h3-5,14-16H,2H2,1H3,(H2,11,13,17)/b12-5+
InChIKeyKWJRLWDJULBZOB-LFYBBSHMSA-N
MW255.30 g/mol
LogP0.62
Rot. Bonds3

About 1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 139078838) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID139078838
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C10H13N3O3S/c1-2-11-10(17)13-12-5-6-3-4-7(14)9(16)8(6)15/h3-5,14-16H,2H2,1H3,(H2,11,13,17)/b12-5+
InChIKeyKWJRLWDJULBZOB-LFYBBSHMSA-N
XLogP0.62
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.62
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (CID 139078838) is 1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is CCNC(=S)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is KWJRLWDJULBZOB-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-2-11-10(17)13-12-5-6-3-4-7(14)9(16)8(6)15/h3-5,14-16H,2H2,1H3,(H2,11,13,17)/b12-5+.
What are the key properties of 1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 255.30 g/mol, XLogP of 0.62, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 139078838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).