1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea

C24H25ClN2O2S — CID 17369597

IUPAC1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CN(Cc2ccccc2)C(=S)Nc2cc(C)ccc2Cl)c1OC
InChIInChI=1S/C24H25ClN2O2S/c1-17-12-13-20(25)21(14-17)26-24(30)27(15-18-8-5-4-6-9-18)16-19-10-7-11-22(28-2)23(19)29-3/h4-14H,15-16H2,1-3H3,(H,26,30)
InChIKeyFTBNTOMSTWXHOI-UHFFFAOYSA-N
MW441.00 g/mol
LogP6.06
Rot. Bonds7

About 1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea

1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea (PubChem CID 17369597) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is 1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea
PubChem CID17369597
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CN(Cc2ccccc2)C(=S)Nc2cc(C)ccc2Cl)c1OC
InChIInChI=1S/C24H25ClN2O2S/c1-17-12-13-20(25)21(14-17)26-24(30)27(15-18-8-5-4-6-9-18)16-19-10-7-11-22(28-2)23(19)29-3/h4-14H,15-16H2,1-3H3,(H,26,30)
InChIKeyFTBNTOMSTWXHOI-UHFFFAOYSA-N
XLogP6.06
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 56.06
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-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2-chloro-5-methylphenyl)thiourea
CID 44665570
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17065510
3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea
CID 8786787
3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4250092
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 3320668
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4136262
1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 44665600
3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 17369593
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 4882071
1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)-1-[(3-methylphenyl)methyl]thiourea
CID 5216398

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea (CID 17369597) is 1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea is COc1cccc(CN(Cc2ccccc2)C(=S)Nc2cc(C)ccc2Cl)c1OC.
What is the InChIKey of 1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea?
The InChIKey is FTBNTOMSTWXHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-17-12-13-20(25)21(14-17)26-24(30)27(15-18-8-5-4-6-9-18)16-19-10-7-11-22(28-2)23(19)29-3/h4-14H,15-16H2,1-3H3,(H,26,30).
What are the key properties of 1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea?
1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea has a molecular weight of 441.00 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 17369597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).