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

C45H52Cl2N6O5S2 — CID 118454002

IUPAC1-[[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
SMILESCOc1cc(CN(C(=S)NCCc2ccc(OCc3ccccc3)cc2)N(Cc2ccc(OCCN)c(OC)c2)C(=S)NCCc2ccc(Cl)cc2Cl)ccc1OCCN
InChIInChI=1S/C45H52Cl2N6O5S2/c1-54-42-26-34(10-16-40(42)56-24-20-48)29-52(44(59)50-22-18-32-8-14-38(15-9-32)58-31-33-6-4-3-5-7-33)53(30-35-11-17-41(57-25-21-49)43(27-35)55-2)45(60)51-23-19-36-12-13-37(46)28-39(36)47/h3-17,26-28H,18-25,29-31,48-49H2,1-2H3,(H,50,59)(H,51,60)
InChIKeyILLPPCTUBRFLFC-UHFFFAOYSA-N
MW891.99 g/mol
LogP7.72
Rot. Bonds21

About 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

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 (PubChem CID 118454002) has the molecular formula C45H52Cl2N6O5S2 and a molecular weight of 891.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID118454002
Molecular FormulaC45H52Cl2N6O5S2
Molecular Weight891.99 g/mol
Exact Mass890.28
IUPAC Name1-[[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
SMILESCOc1cc(CN(C(=S)NCCc2ccc(OCc3ccccc3)cc2)N(Cc2ccc(OCCN)c(OC)c2)C(=S)NCCc2ccc(Cl)cc2Cl)ccc1OCCN
InChIInChI=1S/C45H52Cl2N6O5S2/c1-54-42-26-34(10-16-40(42)56-24-20-48)29-52(44(59)50-22-18-32-8-14-38(15-9-32)58-31-33-6-4-3-5-7-33)53(30-35-11-17-41(57-25-21-49)43(27-35)55-2)45(60)51-23-19-36-12-13-37(46)28-39(36)47/h3-17,26-28H,18-25,29-31,48-49H2,1-2H3,(H,50,59)(H,51,60)
InChIKeyILLPPCTUBRFLFC-UHFFFAOYSA-N
XLogP7.72
TPSA128.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.99
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea
CID 15713918
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(2,4-dichlorophenyl)ethyl]thiourea
CID 10670187
1-(4-chloro-2-methoxyphenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 66868466
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]furan-2-carboxamide
CID 42701738
2-(2,4-dichlorophenyl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17209792
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209578
1-[2-(2,4-dichlorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108989707
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
2-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanamine
CID 22685432
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 42701741
2-(2,4-dichlorophenyl)ethyl-[(4-methoxy-3-phenylmethoxyphenyl)methyl]azanium
CID 7418975
1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-phenylethyl)urea
CID 108989118

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CN(C(=S)NCCc2ccc(OCc3ccccc3)cc2)N(Cc2ccc(OCCN)c(OC)c2)C(=S)NCCc2ccc(Cl)cc2Cl)ccc1OCCN.
What is the InChIKey of 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?
The InChIKey is ILLPPCTUBRFLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52Cl2N6O5S2/c1-54-42-26-34(10-16-40(42)56-24-20-48)29-52(44(59)50-22-18-32-8-14-38(15-9-32)58-31-33-6-4-3-5-7-33)53(30-35-11-17-41(57-25-21-49)43(27-35)55-2)45(60)51-23-19-36-12-13-37(46)28-39(36)47/h3-17,26-28H,18-25,29-31,48-49H2,1-2H3,(H,50,59)(H,51,60).
What are the key properties of 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?
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 has a molecular weight of 891.99 g/mol, XLogP of 7.72, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118454002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).