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

C24H27N3O3S — CID 4164400

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)c1
InChIInChI=1S/C24H27N3O3S/c1-28-21-9-6-8-19(16-21)26-24(31)27(17-20-7-4-5-13-25-20)14-12-18-10-11-22(29-2)23(15-18)30-3/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,26,31)
InChIKeyKZZMZAKQUIPXGW-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.55
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 4164400) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID4164400
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)c1
InChIInChI=1S/C24H27N3O3S/c1-28-21-9-6-8-19(16-21)26-24(31)27(17-20-7-4-5-13-25-20)14-12-18-10-11-22(29-2)23(15-18)30-3/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,26,31)
InChIKeyKZZMZAKQUIPXGW-UHFFFAOYSA-N
XLogP4.55
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4150044
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4080886
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 4991293
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 2250497
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4281244
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750
3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
CID 42702097
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725112
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)urea
CID 42695524
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3224022

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea (CID 4164400) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea is COc1cccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is KZZMZAKQUIPXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-28-21-9-6-8-19(16-21)26-24(31)27(17-20-7-4-5-13-25-20)14-12-18-10-11-22(29-2)23(15-18)30-3/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,26,31).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 437.57 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 4164400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).