1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea

C17H19ClN2O2S — CID 2104180

IUPAC1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
SMILESCOc1cc(C)c(NC(=S)Nc2cccc(Cl)c2C)cc1OC
InChIInChI=1S/C17H19ClN2O2S/c1-10-8-15(21-3)16(22-4)9-14(10)20-17(23)19-13-7-5-6-12(18)11(13)2/h5-9H,1-4H3,(H2,19,20,23)
InChIKeyBPVGEBNNIMNPCP-UHFFFAOYSA-N
MW350.87 g/mol
LogP4.78
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea

1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea (PubChem CID 2104180) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
PubChem CID2104180
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
SMILESCOc1cc(C)c(NC(=S)Nc2cccc(Cl)c2C)cc1OC
InChIInChI=1S/C17H19ClN2O2S/c1-10-8-15(21-3)16(22-4)9-14(10)20-17(23)19-13-7-5-6-12(18)11(13)2/h5-9H,1-4H3,(H2,19,20,23)
InChIKeyBPVGEBNNIMNPCP-UHFFFAOYSA-N
XLogP4.78
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 54.78
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

3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
CID 2134298
N-(3-chloro-4-fluorophenyl)-N'-(3,4-dimethoxybenzyl)thiourea
CID 1297290
N-(5-chloro-2-methylphenyl)-N'-[4-(difluoromethoxy)-2-methylphenyl]thiourea
CID 1298134
3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176373
1-(1,3-Benzodioxol-5-ylmethyl)-3-(3-chloro-2-methylphenyl)thiourea
CID 800363
1-(3-Chloro-4-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
CID 2085123
1-(3-Chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
CID 2109466
3-(3-Chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 2803722
1-[1-(3,4-Dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2955943
3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3177274
N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 3307845
1-(3,4-Dichlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
CID 4036673

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea (CID 2104180) is 1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea is COc1cc(C)c(NC(=S)Nc2cccc(Cl)c2C)cc1OC.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
The InChIKey is BPVGEBNNIMNPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-10-8-15(21-3)16(22-4)9-14(10)20-17(23)19-13-7-5-6-12(18)11(13)2/h5-9H,1-4H3,(H2,19,20,23).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea has a molecular weight of 350.87 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea is sourced from PubChem (CID 2104180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).