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

C19H23Cl2N3O2S — CID 10670187

IUPAC1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea
SMILESCOc1cc(CNC(=S)NCCc2ccc(Cl)cc2Cl)ccc1OCCN
InChIInChI=1S/C19H23Cl2N3O2S/c1-25-18-10-13(2-5-17(18)26-9-7-22)12-24-19(27)23-8-6-14-3-4-15(20)11-16(14)21/h2-5,10-11H,6-9,12,22H2,1H3,(H2,23,24,27)
InChIKeyQNWOXYYMDJVEGG-UHFFFAOYSA-N
MW428.39 g/mol
LogP3.55
Rot. Bonds9

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

1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea (PubChem CID 10670187) has the molecular formula C19H23Cl2N3O2S and a molecular weight of 428.39 g/mol. Its IUPAC name is 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea
PubChem CID10670187
Molecular FormulaC19H23Cl2N3O2S
Molecular Weight428.39 g/mol
Exact Mass427.09
IUPAC Name1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea
SMILESCOc1cc(CNC(=S)NCCc2ccc(Cl)cc2Cl)ccc1OCCN
InChIInChI=1S/C19H23Cl2N3O2S/c1-25-18-10-13(2-5-17(18)26-9-7-22)12-24-19(27)23-8-6-14-3-4-15(20)11-16(14)21/h2-5,10-11H,6-9,12,22H2,1H3,(H2,23,24,27)
InChIKeyQNWOXYYMDJVEGG-UHFFFAOYSA-N
XLogP3.55
TPSA68.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dichlorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108989707
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea
CID 15713918
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-[(2,4-dichlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157404
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209578
2-(2,4-dichlorophenyl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17209792
N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide
CID 46762566
4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide
CID 54777247
2-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanamine
CID 22685432
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4716681
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716372

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea?
The IUPAC name of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea (CID 10670187) is 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea is COc1cc(CNC(=S)NCCc2ccc(Cl)cc2Cl)ccc1OCCN.
What is the InChIKey of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea?
The InChIKey is QNWOXYYMDJVEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O2S/c1-25-18-10-13(2-5-17(18)26-9-7-22)12-24-19(27)23-8-6-14-3-4-15(20)11-16(14)21/h2-5,10-11H,6-9,12,22H2,1H3,(H2,23,24,27).
What are the key properties of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea?
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea has a molecular weight of 428.39 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea is sourced from PubChem (CID 10670187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).