1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea

C26H31N3O3S — CID 15713918

IUPAC1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea
SMILESCOc1cc(CNC(=S)NCCc2ccc(OCc3ccccc3)cc2)ccc1OCCN
InChIInChI=1S/C26H31N3O3S/c1-30-25-17-22(9-12-24(25)31-16-14-27)18-29-26(33)28-15-13-20-7-10-23(11-8-20)32-19-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19,27H2,1H3,(H2,28,29,33)
InChIKeyDLIQMAJTXGIWMG-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.82
Rot. Bonds12

About 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea

1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea (PubChem CID 15713918) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea
PubChem CID15713918
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea
SMILESCOc1cc(CNC(=S)NCCc2ccc(OCc3ccccc3)cc2)ccc1OCCN
InChIInChI=1S/C26H31N3O3S/c1-30-25-17-22(9-12-24(25)31-16-14-27)18-29-26(33)28-15-13-20-7-10-23(11-8-20)32-19-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19,27H2,1H3,(H2,28,29,33)
InChIKeyDLIQMAJTXGIWMG-UHFFFAOYSA-N
XLogP3.82
TPSA77.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-[2-(2,4-dichlorophenyl)ethylcarbamothioyl]amino]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea
CID 118454002
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea
CID 10670187
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-[(4-phenylmethoxyphenoxy)methyl]aniline
CID 50888447
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54776867
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
2-amino-3-methoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]propanamide;hydrochloride
CID 120983886
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea (CID 15713918) is 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea is COc1cc(CNC(=S)NCCc2ccc(OCc3ccccc3)cc2)ccc1OCCN.
What is the InChIKey of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea?
The InChIKey is DLIQMAJTXGIWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-30-25-17-22(9-12-24(25)31-16-14-27)18-29-26(33)28-15-13-20-7-10-23(11-8-20)32-19-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19,27H2,1H3,(H2,28,29,33).
What are the key properties of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea?
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea has a molecular weight of 465.62 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 15713918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).