1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea

C18H22N2O4S — CID 2210976

IUPAC1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C18H22N2O4S/c1-5-24-14-8-6-12(7-9-14)19-18(25)20-13-10-15(21-2)17(23-4)16(11-13)22-3/h6-11H,5H2,1-4H3,(H2,19,20,25)
InChIKeyJPMLXEGHQKZNNA-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.92
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea

1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 2210976) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID2210976
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C18H22N2O4S/c1-5-24-14-8-6-12(7-9-14)19-18(25)20-13-10-15(21-2)17(23-4)16(11-13)22-3/h6-11H,5H2,1-4H3,(H2,19,20,25)
InChIKeyJPMLXEGHQKZNNA-UHFFFAOYSA-N
XLogP3.92
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
2-(4-ethoxyanilino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 109009202
CID 87125510
CID 87125510
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 3612435
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17312818
1-(3,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19678008
N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4951613
1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
CID 23904984

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea (CID 2210976) is 1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea is CCOc1ccc(NC(=S)Nc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is JPMLXEGHQKZNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-5-24-14-8-6-12(7-9-14)19-18(25)20-13-10-15(21-2)17(23-4)16(11-13)22-3/h6-11H,5H2,1-4H3,(H2,19,20,25).
What are the key properties of 1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 362.45 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 2210976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).