[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea

C24H27N9O6S3 — CID 139074747

IUPAC[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(O)c1.NC(=S)N/N=C/c1ccc(O)c(O)c1.NC(=S)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/3C8H9N3O2S/c3*9-8(14)11-10-4-5-1-2-6(12)7(13)3-5/h3*1-4,12-13H,(H3,9,11,14)/b3*10-4+
InChIKeyZEQOUWNIJMDXNH-XNPYFVQSSA-N
MW633.74 g/mol
LogP0.79
Rot. Bonds6

About [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea

[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 139074747) has the molecular formula C24H27N9O6S3 and a molecular weight of 633.74 g/mol. Its IUPAC name is [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID139074747
Molecular FormulaC24H27N9O6S3
Molecular Weight633.74 g/mol
Exact Mass633.12
IUPAC Name[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(O)c1.NC(=S)N/N=C/c1ccc(O)c(O)c1.NC(=S)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/3C8H9N3O2S/c3*9-8(14)11-10-4-5-1-2-6(12)7(13)3-5/h3*1-4,12-13H,(H3,9,11,14)/b3*10-4+
InChIKeyZEQOUWNIJMDXNH-XNPYFVQSSA-N
XLogP0.79
TPSA272.61 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 50.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea (CID 139074747) is [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(O)c(O)c1.NC(=S)N/N=C/c1ccc(O)c(O)c1.NC(=S)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is ZEQOUWNIJMDXNH-XNPYFVQSSA-N. The full InChI is InChI=1S/3C8H9N3O2S/c3*9-8(14)11-10-4-5-1-2-6(12)7(13)3-5/h3*1-4,12-13H,(H3,9,11,14)/b3*10-4+.
What are the key properties of [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 633.74 g/mol, XLogP of 0.79, 6 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 139074747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).