bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate

C16H20N6O5S2 — CID 139070808

IUPACbis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate
SMILESNC(=S)N/N=C/c1cccc(O)c1O.NC(=S)N/N=C/c1cccc(O)c1O.O
InChIInChI=1S/2C8H9N3O2S.H2O/c2*9-8(14)11-10-4-5-2-1-3-6(12)7(5)13;/h2*1-4,12-13H,(H3,9,11,14);1H2/b2*10-4+;
InChIKeyHGJLJLSWMPLNHY-QWWPRHSWSA-N
MW440.51 g/mol
LogP-0.29
Rot. Bonds4

About bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate

bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate (PubChem CID 139070808) has the molecular formula C16H20N6O5S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate.

Molecular Properties

Compound Namebis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate
PubChem CID139070808
Molecular FormulaC16H20N6O5S2
Molecular Weight440.51 g/mol
Exact Mass440.09
IUPAC Namebis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate
SMILESNC(=S)N/N=C/c1cccc(O)c1O.NC(=S)N/N=C/c1cccc(O)c1O.O
InChIInChI=1S/2C8H9N3O2S.H2O/c2*9-8(14)11-10-4-5-2-1-3-6(12)7(5)13;/h2*1-4,12-13H,(H3,9,11,14);1H2/b2*10-4+;
InChIKeyHGJLJLSWMPLNHY-QWWPRHSWSA-N
XLogP-0.29
TPSA213.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 5-0.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Related Compounds

Salicylaldehyde Thiosemicarbazone
CID 135423926
(6E)-2-hydroxy-6-[[2-[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,4-dien-1-one
CID 135452530
[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135455078
N'',N'''-Bis[(E)-1-(3,4-dihydroxyphenyl)methylidene]carbonic dihydrazide
CID 135420153
Bissalicylidene thiocarbohydrazide
CID 3446799
[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 6875532
1,3-Bis[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]thiourea
CID 135460538
[[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea
CID 135488445
Hydrazinecarbothioamide, 2-[(2-hydroxy-3-methoxyphenyl)methylene]-
CID 135472436
(N''1E,N''2E)-N''1,N''2-bis(2,3-dihydroxybenzylidene)oxalohydrazide
CID 135679117
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917
3-[(2,3-Dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
CID 135925130

Frequently Asked Questions

What is the IUPAC name of bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate?
The IUPAC name of bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate (CID 139070808) is bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate.
What is the SMILES notation for bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate?
The canonical SMILES for bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate is NC(=S)N/N=C/c1cccc(O)c1O.NC(=S)N/N=C/c1cccc(O)c1O.O.
What is the InChIKey of bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate?
The InChIKey is HGJLJLSWMPLNHY-QWWPRHSWSA-N. The full InChI is InChI=1S/2C8H9N3O2S.H2O/c2*9-8(14)11-10-4-5-2-1-3-6(12)7(5)13;/h2*1-4,12-13H,(H3,9,11,14);1H2/b2*10-4+;.
What are the key properties of bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate?
bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate has a molecular weight of 440.51 g/mol, XLogP of -0.29, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea);hydrate is sourced from PubChem (CID 139070808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).