1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea

C18H22N2O2S — CID 100633173

IUPAC1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea
SMILESCCOc1cccc(CNC(=S)Nc2cccc(OCC)c2)c1
InChIInChI=1S/C18H22N2O2S/c1-3-21-16-9-5-7-14(11-16)13-19-18(23)20-15-8-6-10-17(12-15)22-4-2/h5-12H,3-4,13H2,1-2H3,(H2,19,20,23)
InChIKeyMAALZNYIVZMICD-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.97
Rot. Bonds7

About 1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea

1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea (PubChem CID 100633173) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea
PubChem CID100633173
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea
SMILESCCOc1cccc(CNC(=S)Nc2cccc(OCC)c2)c1
InChIInChI=1S/C18H22N2O2S/c1-3-21-16-9-5-7-14(11-16)13-19-18(23)20-15-8-6-10-17(12-15)22-4-2/h5-12H,3-4,13H2,1-2H3,(H2,19,20,23)
InChIKeyMAALZNYIVZMICD-UHFFFAOYSA-N
XLogP3.97
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
1-(3-ethoxyphenyl)-3-[3-(3-methoxyphenyl)propyl]thiourea
CID 100676423
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233
1-[(2-ethoxyphenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100634662
1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 100616869
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100699018
N-[3-[[(3-ethoxyphenyl)carbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 87010587
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea (CID 100633173) is 1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea is CCOc1cccc(CNC(=S)Nc2cccc(OCC)c2)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea?
The InChIKey is MAALZNYIVZMICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-3-21-16-9-5-7-14(11-16)13-19-18(23)20-15-8-6-10-17(12-15)22-4-2/h5-12H,3-4,13H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea?
1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea has a molecular weight of 330.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100633173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).