1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea

C20H19N3OS — CID 6903251

IUPAC1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
SMILESCCOc1ccc(NC(=S)N/N=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C20H19N3OS/c1-2-24-18-12-10-17(11-13-18)22-20(25)23-21-14-16-8-5-7-15-6-3-4-9-19(15)16/h3-14H,2H2,1H3,(H2,22,23,25)/b21-14+
InChIKeyAFZPGKMJCDKOFP-KGENOOAVSA-N
MW349.46 g/mol
LogP4.56
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea

1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea (PubChem CID 6903251) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
PubChem CID6903251
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
SMILESCCOc1ccc(NC(=S)N/N=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C20H19N3OS/c1-2-24-18-12-10-17(11-13-18)22-20(25)23-21-14-16-8-5-7-15-6-3-4-9-19(15)16/h3-14H,2H2,1H3,(H2,22,23,25)/b21-14+
InChIKeyAFZPGKMJCDKOFP-KGENOOAVSA-N
XLogP4.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N-(4-ethoxyphenyl)-N'-[(E)-naphthalen-1-ylmethylideneamino]oxamide
CID 5333273
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
2-(4-ethoxyanilino)-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 5421688
1,3-bis(naphthalen-1-ylmethylideneamino)thiourea
CID 5196948
1-[(E)-(2,4-diethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508571
1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657836
1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5332459
1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 56693861
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-ethoxyphenyl)methyl]thiourea
CID 5447347
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
ethyl N-[(Z)-naphthalen-1-ylmethylideneamino]carbamate
CID 5399199
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 135731060

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea (CID 6903251) is 1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea is CCOc1ccc(NC(=S)N/N=C/c2cccc3ccccc23)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
The InChIKey is AFZPGKMJCDKOFP-KGENOOAVSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-2-24-18-12-10-17(11-13-18)22-20(25)23-21-14-16-8-5-7-15-6-3-4-9-19(15)16/h3-14H,2H2,1H3,(H2,22,23,25)/b21-14+.
What are the key properties of 1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea has a molecular weight of 349.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea is sourced from PubChem (CID 6903251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).