1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea

C19H21N3O2S — CID 5128777

IUPAC1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCc2ccc3[nH]c(C)cc3c2)c1
InChIInChI=1S/C19H21N3O2S/c1-12-8-14-9-13(4-6-16(14)21-12)11-20-19(25)22-17-10-15(23-2)5-7-18(17)24-3/h4-10,21H,11H2,1-3H3,(H2,20,22,25)
InChIKeyOSPYILXSPQXMGZ-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.98
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea

1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea (PubChem CID 5128777) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
PubChem CID5128777
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCc2ccc3[nH]c(C)cc3c2)c1
InChIInChI=1S/C19H21N3O2S/c1-12-8-14-9-13(4-6-16(14)21-12)11-20-19(25)22-17-10-15(23-2)5-7-18(17)24-3/h4-10,21H,11H2,1-3H3,(H2,20,22,25)
InChIKeyOSPYILXSPQXMGZ-UHFFFAOYSA-N
XLogP3.98
TPSA58.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea (CID 5128777) is 1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea is COc1ccc(OC)c(NC(=S)NCc2ccc3[nH]c(C)cc3c2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The InChIKey is OSPYILXSPQXMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12-8-14-9-13(4-6-16(14)21-12)11-20-19(25)22-17-10-15(23-2)5-7-18(17)24-3/h4-10,21H,11H2,1-3H3,(H2,20,22,25).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea has a molecular weight of 355.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea is sourced from PubChem (CID 5128777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).