1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

C19H23ClN2O2S — CID 11222686

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NCCc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H23ClN2O2S/c1-23-17-7-6-15(13-18(17)24-2)9-11-22-19(25)21-10-8-14-4-3-5-16(20)12-14/h3-7,12-13H,8-11H2,1-2H3,(H2,21,22,25)
InChIKeyRIFAEBBYMHSLHS-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.61
Rot. Bonds8

About 1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (PubChem CID 11222686) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
PubChem CID11222686
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NCCc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H23ClN2O2S/c1-23-17-7-6-15(13-18(17)24-2)9-11-22-19(25)21-10-8-14-4-3-5-16(20)12-14/h3-7,12-13H,8-11H2,1-2H3,(H2,21,22,25)
InChIKeyRIFAEBBYMHSLHS-UHFFFAOYSA-N
XLogP3.61
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.61
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

2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10496902
2-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367589
(2S)-N-[2-(3-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
CID 7446049
2-[(3-chlorophenyl)methyl-methylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 26512399
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
2-[(3-chlorophenyl)methyl-methylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 55525636
(2S)-2-(3-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 7026894
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea
CID 19687038
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2954103
N-[2-(3-chlorophenyl)ethyl]-3-(3,4-dimethoxyanilino)propanamide
CID 109033247
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
3-bromo-N-[2-(3-chlorophenyl)ethyl]-4-methoxybenzamide
CID 27838766

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (CID 11222686) is 1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)NCCc2cccc(Cl)c2)cc1OC.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The InChIKey is RIFAEBBYMHSLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-23-17-7-6-15(13-18(17)24-2)9-11-22-19(25)21-10-8-14-4-3-5-16(20)12-14/h3-7,12-13H,8-11H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 378.93 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 11222686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).