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

C13H12N4O2S — CID 135521491

IUPAC1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1O
InChIInChI=1S/C13H12N4O2S/c18-11-4-3-9(6-12(11)19)7-15-17-13(20)16-10-2-1-5-14-8-10/h1-8,18-19H,(H2,16,17,20)/b15-7+
InChIKeyDUNMUAQOTAOVLM-VIZOYTHASA-N
MW288.33 g/mol
LogP1.81
Rot. Bonds3

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

1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea (PubChem CID 135521491) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
PubChem CID135521491
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1O
InChIInChI=1S/C13H12N4O2S/c18-11-4-3-9(6-12(11)19)7-15-17-13(20)16-10-2-1-5-14-8-10/h1-8,18-19H,(H2,16,17,20)/b15-7+
InChIKeyDUNMUAQOTAOVLM-VIZOYTHASA-N
XLogP1.81
TPSA89.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

4-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2-diol
CID 135519914
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
CID 135519989
1-[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-pyridin-3-ylthiourea
CID 135521485
Pyridine, 3-[[[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazino]carbonothioyl]amino]-
CID 9562864
(E)-4-((2-(quinoxalin-2-yl)hydrazono)methyl)benzene-1,2-diol (17)
CID 136240110
1-(m-Anisylideneamino)-3-(3-pyridyl)thiourea
CID 9661081
1-[[(E)-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-pyridin-3-ylthiourea
CID 135517192
3-{[(4-Hydroxyphenyl)methylidene]amino}-1-(pyridin-3-yl)thiourea
CID 135541140
1-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-pyridin-3-ylthiourea
CID 135541149
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
CID 135510262
4-(((3-Mercapto-5-(2-pyridinyl)-4H-1,2,4-triazol-4-YL)imino)ME)-1,2-benzenediol
CID 135630613
N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]pyridine-4-carboximidamide
CID 136184544

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea (CID 135521491) is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea is Oc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1O.
What is the InChIKey of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
The InChIKey is DUNMUAQOTAOVLM-VIZOYTHASA-N. The full InChI is InChI=1S/C13H12N4O2S/c18-11-4-3-9(6-12(11)19)7-15-17-13(20)16-10-2-1-5-14-8-10/h1-8,18-19H,(H2,16,17,20)/b15-7+.
What are the key properties of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea has a molecular weight of 288.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 135521491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).