3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C24H27N3O4S — CID 4250092

IUPAC3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cccc(OC)c2OC)c(OC)c1
InChIInChI=1S/C24H27N3O4S/c1-28-19-10-11-20(22(13-19)30-3)26-24(32)27(15-17-7-6-12-25-14-17)16-18-8-5-9-21(29-2)23(18)31-4/h5-14H,15-16H2,1-4H3,(H,26,32)
InChIKeyFBDZDTXNMONKAG-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.52
Rot. Bonds9

About 3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 4250092) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID4250092
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cccc(OC)c2OC)c(OC)c1
InChIInChI=1S/C24H27N3O4S/c1-28-19-10-11-20(22(13-19)30-3)26-24(32)27(15-17-7-6-12-25-14-17)16-18-8-5-9-21(29-2)23(18)31-4/h5-14H,15-16H2,1-4H3,(H,26,32)
InChIKeyFBDZDTXNMONKAG-UHFFFAOYSA-N
XLogP4.52
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4228715
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3184525
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371018
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 763140
3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-ethylurea
CID 91832714
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4136262
3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3340514
1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17369597
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 4110555
3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5003666

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 4250092) is 3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cccc(OC)c2OC)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is FBDZDTXNMONKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-28-19-10-11-20(22(13-19)30-3)26-24(32)27(15-17-7-6-12-25-14-17)16-18-8-5-9-21(29-2)23(18)31-4/h5-14H,15-16H2,1-4H3,(H,26,32).
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 453.56 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4250092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).