1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea

C14H13N3O2S — CID 136786868

IUPAC1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1O
InChIInChI=1S/C14H13N3O2S/c18-12-7-6-10(8-13(12)19)9-15-17-14(20)16-11-4-2-1-3-5-11/h1-9,18-19H,(H2,16,17,20)/b15-9+
InChIKeyCVJPDWINGIWZBH-OQLLNIDSSA-N
MW287.34 g/mol
LogP2.42
Rot. Bonds3

About 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 136786868) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID136786868
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1O
InChIInChI=1S/C14H13N3O2S/c18-12-7-6-10(8-13(12)19)9-15-17-14(20)16-11-4-2-1-3-5-11/h1-9,18-19H,(H2,16,17,20)/b15-9+
InChIKeyCVJPDWINGIWZBH-OQLLNIDSSA-N
XLogP2.42
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-phenylthiourea
CID 6240099
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 5417764
1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 832833
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
CID 932713

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea (CID 136786868) is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea is Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1O.
What is the InChIKey of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is CVJPDWINGIWZBH-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H13N3O2S/c18-12-7-6-10(8-13(12)19)9-15-17-14(20)16-11-4-2-1-3-5-11/h1-9,18-19H,(H2,16,17,20)/b15-9+.
What are the key properties of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 287.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 136786868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).