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

C19H24ClN3O2S — CID 10157433

IUPAC1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESCOc1cc(CNC(=S)NCCc2ccc(Cl)cc2)ccc1OCCN
InChIInChI=1S/C19H24ClN3O2S/c1-24-18-12-15(4-7-17(18)25-11-9-21)13-23-19(26)22-10-8-14-2-5-16(20)6-3-14/h2-7,12H,8-11,13,21H2,1H3,(H2,22,23,26)
InChIKeyHDRFKJZUJQBRMH-UHFFFAOYSA-N
MW393.94 g/mol
LogP2.89
Rot. Bonds9

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

1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea (PubChem CID 10157433) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea
PubChem CID10157433
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESCOc1cc(CNC(=S)NCCc2ccc(Cl)cc2)ccc1OCCN
InChIInChI=1S/C19H24ClN3O2S/c1-24-18-12-15(4-7-17(18)25-11-9-21)13-23-19(26)22-10-8-14-2-5-16(20)6-3-14/h2-7,12H,8-11,13,21H2,1H3,(H2,22,23,26)
InChIKeyHDRFKJZUJQBRMH-UHFFFAOYSA-N
XLogP2.89
TPSA68.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea (CID 10157433) is 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea is COc1cc(CNC(=S)NCCc2ccc(Cl)cc2)ccc1OCCN.
What is the InChIKey of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea?
The InChIKey is HDRFKJZUJQBRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-24-18-12-15(4-7-17(18)25-11-9-21)13-23-19(26)22-10-8-14-2-5-16(20)6-3-14/h2-7,12H,8-11,13,21H2,1H3,(H2,22,23,26).
What are the key properties of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea?
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea has a molecular weight of 393.94 g/mol, XLogP of 2.89, 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-(4-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 10157433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).