1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea

C18H21ClN2OS — CID 9241556

IUPAC1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
SMILESCc1ccc(NC(=S)N(C)CCOc2ccccc2Cl)cc1C
InChIInChI=1S/C18H21ClN2OS/c1-13-8-9-15(12-14(13)2)20-18(23)21(3)10-11-22-17-7-5-4-6-16(17)19/h4-9,12H,10-11H2,1-3H3,(H,20,23)
InChIKeyYJWMEKSMCLSTGV-UHFFFAOYSA-N
MW348.90 g/mol
LogP4.66
Rot. Bonds5

About 1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea

1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea (PubChem CID 9241556) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
PubChem CID9241556
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
SMILESCc1ccc(NC(=S)N(C)CCOc2ccccc2Cl)cc1C
InChIInChI=1S/C18H21ClN2OS/c1-13-8-9-15(12-14(13)2)20-18(23)21(3)10-11-22-17-7-5-4-6-16(17)19/h4-9,12H,10-11H2,1-3H3,(H,20,23)
InChIKeyYJWMEKSMCLSTGV-UHFFFAOYSA-N
XLogP4.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 9241565
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea
CID 8768378
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 7856028
1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 100749748
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681298
1-[2-(2-chlorophenoxy)ethyl]-3-[2-(4-chlorophenyl)ethyl]-1-methylurea
CID 27532112
1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 3787039
1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100749935
2-[2-(2-chlorophenoxy)ethyl-methylamino]-N-(3,4-diethoxyphenyl)acetamide
CID 27122687
3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561944
1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea
CID 8768680
4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307914

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea (CID 9241556) is 1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea is Cc1ccc(NC(=S)N(C)CCOc2ccccc2Cl)cc1C.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea?
The InChIKey is YJWMEKSMCLSTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2OS/c1-13-8-9-15(12-14(13)2)20-18(23)21(3)10-11-22-17-7-5-4-6-16(17)19/h4-9,12H,10-11H2,1-3H3,(H,20,23).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea?
1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea has a molecular weight of 348.90 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea is sourced from PubChem (CID 9241556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).