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

C24H27N9O9S3 — CID 139078989

IUPAC[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(O)c1O.NC(=S)N/N=C/c1ccc(O)c(O)c1O.NC(=S)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/3C8H9N3O3S/c3*9-8(15)11-10-3-4-1-2-5(12)7(14)6(4)13/h3*1-3,12-14H,(H3,9,11,15)/b3*10-3+
InChIKeyVLNSPURHAXJVJO-IATXGURISA-N
MW681.74 g/mol
LogP-0.09
Rot. Bonds6

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

[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 139078989) has the molecular formula C24H27N9O9S3 and a molecular weight of 681.74 g/mol. Its IUPAC name is [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID139078989
Molecular FormulaC24H27N9O9S3
Molecular Weight681.74 g/mol
Exact Mass681.11
IUPAC Name[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(O)c1O.NC(=S)N/N=C/c1ccc(O)c(O)c1O.NC(=S)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/3C8H9N3O3S/c3*9-8(15)11-10-3-4-1-2-5(12)7(14)6(4)13/h3*1-3,12-14H,(H3,9,11,15)/b3*10-3+
InChIKeyVLNSPURHAXJVJO-IATXGURISA-N
XLogP-0.09
TPSA333.30 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 5-0.09
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

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-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea
CID 135542486
(4E)-4-[(2-diphenylphosphinothioylhydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135501965
N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]oxamide
CID 136998808
Carbonothioic dihydrazide, bis[(2,3-dihydroxyphenyl)methylene]-
CID 135691165
[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 135857443
1,2-bis[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]guanidine
CID 136313141
1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine
CID 136932708
1,2-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine
CID 136932710
1,2-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine
CID 172918104
1,2-bis[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]guanidine
CID 172918105
1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine
CID 172961344
2,3-Dihydroxybenzaldehyde thiosemicarbazone hemihydrate
CID 139070808

Frequently Asked Questions

What is the IUPAC name of [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (CID 139078989) is [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(O)c(O)c1O.NC(=S)N/N=C/c1ccc(O)c(O)c1O.NC(=S)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is VLNSPURHAXJVJO-IATXGURISA-N. The full InChI is InChI=1S/3C8H9N3O3S/c3*9-8(15)11-10-3-4-1-2-5(12)7(14)6(4)13/h3*1-3,12-14H,(H3,9,11,15)/b3*10-3+.
What are the key properties of [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 681.74 g/mol, XLogP of -0.09, 6 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 139078989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).