1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea

C19H23ClN2O2S — CID 4669221

IUPAC1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(CCNC(=S)Nc2ccc(Cl)cc2C)cc1OC
InChIInChI=1S/C19H23ClN2O2S/c1-4-24-17-8-5-14(12-18(17)23-3)9-10-21-19(25)22-16-7-6-15(20)11-13(16)2/h5-8,11-12H,4,9-10H2,1-3H3,(H2,21,22,25)
InChIKeyITGLLQLDAYUMRL-UHFFFAOYSA-N
MW378.93 g/mol
LogP4.58
Rot. Bonds7

About 1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea

1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea (PubChem CID 4669221) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
PubChem CID4669221
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(CCNC(=S)Nc2ccc(Cl)cc2C)cc1OC
InChIInChI=1S/C19H23ClN2O2S/c1-4-24-17-8-5-14(12-18(17)23-3)9-10-21-19(25)22-16-7-6-15(20)11-13(16)2/h5-8,11-12H,4,9-10H2,1-3H3,(H2,21,22,25)
InChIKeyITGLLQLDAYUMRL-UHFFFAOYSA-N
XLogP4.58
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
CID 4669226
1-(5-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891555
1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3456142
3-(4-chloro-2-methylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 109027769
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 112976514
3,3-dichloro-2-(4-chlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]prop-2-enamide
CID 59105437
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 17208570
1-(2,5-difluorophenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891763

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea (CID 4669221) is 1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea is CCOc1ccc(CCNC(=S)Nc2ccc(Cl)cc2C)cc1OC.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea?
The InChIKey is ITGLLQLDAYUMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-4-24-17-8-5-14(12-18(17)23-3)9-10-21-19(25)22-16-7-6-15(20)11-13(16)2/h5-8,11-12H,4,9-10H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea?
1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea has a molecular weight of 378.93 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 4669221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).