3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea

C18H21ClN2O2S — CID 8786787

IUPAC3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1cccc(CN(C)C(=S)Nc2cccc(Cl)c2C)c1OC
InChIInChI=1S/C18H21ClN2O2S/c1-12-14(19)8-6-9-15(12)20-18(24)21(2)11-13-7-5-10-16(22-3)17(13)23-4/h5-10H,11H2,1-4H3,(H,20,24)
InChIKeyPFLSHASFCRAGGO-UHFFFAOYSA-N
MW364.90 g/mol
LogP4.49
Rot. Bonds5

About 3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea

3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea (PubChem CID 8786787) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea
PubChem CID8786787
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1cccc(CN(C)C(=S)Nc2cccc(Cl)c2C)c1OC
InChIInChI=1S/C18H21ClN2O2S/c1-12-14(19)8-6-9-15(12)20-18(24)21(2)11-13-7-5-10-16(22-3)17(13)23-4/h5-10H,11H2,1-4H3,(H,20,24)
InChIKeyPFLSHASFCRAGGO-UHFFFAOYSA-N
XLogP4.49
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8682696
1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17369597
1-[(5-chloro-2-methoxyphenyl)methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 8565188
2,5-dichloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 18112013
1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 3416363
N'-(3-chloro-2-methylphenyl)-N-[(2-methoxyphenyl)methyl]propanediamide
CID 108946920
1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea
CID 8565189
3-(3-chloro-2-methoxyphenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 86837941
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4,5-dimethoxy-N-methylbenzamide
CID 18111968
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)oxamide
CID 45000336
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea (CID 8786787) is 3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea is COc1cccc(CN(C)C(=S)Nc2cccc(Cl)c2C)c1OC.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is PFLSHASFCRAGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-12-14(19)8-6-9-15(12)20-18(24)21(2)11-13-7-5-10-16(22-3)17(13)23-4/h5-10H,11H2,1-4H3,(H,20,24).
What are the key properties of 3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea?
3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 364.90 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8786787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).