3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea

C10H13N3O2S — CID 135925130

IUPAC3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)NN=Cc1cccc(O)c1O
InChIInChI=1S/C10H13N3O2S/c1-13(2)10(16)12-11-6-7-4-3-5-8(14)9(7)15/h3-6,14-15H,1-2H3,(H,12,16)
InChIKeyFIHJGOBGVSIMQK-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.87
Rot. Bonds2

About 3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea

3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea (PubChem CID 135925130) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
PubChem CID135925130
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)NN=Cc1cccc(O)c1O
InChIInChI=1S/C10H13N3O2S/c1-13(2)10(16)12-11-6-7-4-3-5-8(14)9(7)15/h3-6,14-15H,1-2H3,(H,12,16)
InChIKeyFIHJGOBGVSIMQK-UHFFFAOYSA-N
XLogP0.87
TPSA68.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N,N'-bis[(2,3-dihydroxyphenyl)methylideneamino]oxamide
CID 5041852
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
1,2-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]guanidine
CID 172918115
1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137178247
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 137251423
N-[(2,3-dihydroxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 2693831
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3,5-dihydroxybenzamide
CID 135421615
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 135852734
1-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 135883000
1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea
CID 137047936

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea?
The IUPAC name of 3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea (CID 135925130) is 3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea is CN(C)C(=S)NN=Cc1cccc(O)c1O.
What is the InChIKey of 3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea?
The InChIKey is FIHJGOBGVSIMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-13(2)10(16)12-11-6-7-4-3-5-8(14)9(7)15/h3-6,14-15H,1-2H3,(H,12,16).
What are the key properties of 3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea?
3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea has a molecular weight of 239.30 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea is sourced from PubChem (CID 135925130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).