1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea

C18H15N3O2S — CID 135482208

IUPAC1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)c(O)c1
InChIInChI=1S/C18H15N3O2S/c22-14-9-8-13(17(23)10-14)11-19-21-18(24)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,22-23H,(H2,20,21,24)/b19-11+
InChIKeyDBGIPLVUWNOTCU-YBFXNURJSA-N
MW337.40 g/mol
LogP3.57
Rot. Bonds3

About 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea

1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea (PubChem CID 135482208) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea
PubChem CID135482208
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)c(O)c1
InChIInChI=1S/C18H15N3O2S/c22-14-9-8-13(17(23)10-14)11-19-21-18(24)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,22-23H,(H2,20,21,24)/b19-11+
InChIKeyDBGIPLVUWNOTCU-YBFXNURJSA-N
XLogP3.57
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-1-naphthaldehyde N-phenylthiosemicarbazone
CID 135491240
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135676221
3-(2,4-dihydroxyphenyl)-4-(1-naphthyl)-1H-1,2,4-triazole-5-thione
CID 2193178
3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135926040
1-[(2,4-Dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 3372994
4-[(E)-(naphthalen-2-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 135519910
(2E)-N-(2,3-dimethylphenyl)-2-(3-hydroxybenzylidene)hydrazinecarbothioamide
CID 6862678
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136088932
1-(2,4-Dihydroxybenzylidene)-4-(naphth-1-yl)-3-thiosemicarbazide
CID 135925163
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-ylurea
CID 135858113
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-naphthalen-1-ylurea
CID 135858114
1-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 136224143

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea (CID 135482208) is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea is Oc1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)c(O)c1.
What is the InChIKey of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea?
The InChIKey is DBGIPLVUWNOTCU-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15N3O2S/c22-14-9-8-13(17(23)10-14)11-19-21-18(24)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,22-23H,(H2,20,21,24)/b19-11+.
What are the key properties of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea?
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea has a molecular weight of 337.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 135482208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).