1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea

C21H21N3O2S — CID 2382530

IUPAC1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea
SMILESC=C(NNC(=S)Nc1ccc(OCC)cc1)c1ccc2ccccc2c1O
InChIInChI=1S/C21H21N3O2S/c1-3-26-17-11-9-16(10-12-17)22-21(27)24-23-14(2)18-13-8-15-6-4-5-7-19(15)20(18)25/h4-13,23,25H,2-3H2,1H3,(H2,22,24,27)
InChIKeyDZMZNCMIJMGSCW-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.41
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea

1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea (PubChem CID 2382530) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea
PubChem CID2382530
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea
SMILESC=C(NNC(=S)Nc1ccc(OCC)cc1)c1ccc2ccccc2c1O
InChIInChI=1S/C21H21N3O2S/c1-3-26-17-11-9-16(10-12-17)22-21(27)24-23-14(2)18-13-8-15-6-4-5-7-19(15)20(18)25/h4-13,23,25H,2-3H2,1H3,(H2,22,24,27)
InChIKeyDZMZNCMIJMGSCW-UHFFFAOYSA-N
XLogP4.41
TPSA65.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-(4-ethoxyphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 143289888
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657836
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 6903251
CID 87125510
CID 87125510
1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea
CID 40631596
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1-(4-chlorophenyl)-3-[(3-ethoxynaphthalene-2-carbonyl)amino]thiourea
CID 142738438

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea (CID 2382530) is 1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea is C=C(NNC(=S)Nc1ccc(OCC)cc1)c1ccc2ccccc2c1O.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea?
The InChIKey is DZMZNCMIJMGSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-3-26-17-11-9-16(10-12-17)22-21(27)24-23-14(2)18-13-8-15-6-4-5-7-19(15)20(18)25/h4-13,23,25H,2-3H2,1H3,(H2,22,24,27).
What are the key properties of 1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea?
1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea has a molecular weight of 379.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[1-(1-hydroxynaphthalen-2-yl)ethenylamino]thiourea is sourced from PubChem (CID 2382530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).