1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea

C22H27N5O2S — CID 155535558

IUPAC1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(N(Cc2cccnc2)C(=S)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C22H27N5O2S/c1-17-13-24-16-26(17)11-5-10-25-22(30)27(15-18-6-4-9-23-14-18)19-7-8-20(28-2)21(12-19)29-3/h4,6-9,12-14,16H,5,10-11,15H2,1-3H3,(H,25,30)
InChIKeySSEBSVXGSUTUIW-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.58
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea

1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 155535558) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID155535558
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(N(Cc2cccnc2)C(=S)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C22H27N5O2S/c1-17-13-24-16-26(17)11-5-10-25-22(30)27(15-18-6-4-9-23-14-18)19-7-8-20(28-2)21(12-19)29-3/h4,6-9,12-14,16H,5,10-11,15H2,1-3H3,(H,25,30)
InChIKeySSEBSVXGSUTUIW-UHFFFAOYSA-N
XLogP3.58
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea (CID 155535558) is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(N(Cc2cccnc2)C(=S)NCCCn2cncc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is SSEBSVXGSUTUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-17-13-24-16-26(17)11-5-10-25-22(30)27(15-18-6-4-9-23-14-18)19-7-8-20(28-2)21(12-19)29-3/h4,6-9,12-14,16H,5,10-11,15H2,1-3H3,(H,25,30).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 425.56 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 155535558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).