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

C17H20N2O2S — CID 100632641

IUPAC1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
SMILESCCOc1cccc(CNC(=S)Nc2cccc(OC)c2)c1
InChIInChI=1S/C17H20N2O2S/c1-3-21-16-9-4-6-13(10-16)12-18-17(22)19-14-7-5-8-15(11-14)20-2/h4-11H,3,12H2,1-2H3,(H2,18,19,22)
InChIKeyHUSUGRUSPVHQQG-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.58
Rot. Bonds6

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

1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 100632641) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
PubChem CID100632641
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
SMILESCCOc1cccc(CNC(=S)Nc2cccc(OC)c2)c1
InChIInChI=1S/C17H20N2O2S/c1-3-21-16-9-4-6-13(10-16)12-18-17(22)19-14-7-5-8-15(11-14)20-2/h4-11H,3,12H2,1-2H3,(H2,18,19,22)
InChIKeyHUSUGRUSPVHQQG-UHFFFAOYSA-N
XLogP3.58
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.58
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)-3-[(3-ethoxyphenyl)methyl]thiourea
CID 100633173
1-(3-ethoxyphenyl)-3-[3-(3-methoxyphenyl)propyl]thiourea
CID 100676423
1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3686008
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
1-amino-3-[(3-methoxyphenyl)methyl]thiourea
CID 58338480
1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 2250497
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
CID 2211509
1-(3-ethoxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea (CID 100632641) is 1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea is CCOc1cccc(CNC(=S)Nc2cccc(OC)c2)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is HUSUGRUSPVHQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-3-21-16-9-4-6-13(10-16)12-18-17(22)19-14-7-5-8-15(11-14)20-2/h4-11H,3,12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea?
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 316.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 100632641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).