1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea

C22H25N3O2S — CID 143232575

IUPAC1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea
SMILESC=C(c1cc(CC)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)cc(C)n2C
InChIInChI=1S/C22H25N3O2S/c1-6-15-11-18(21(27)12-20(15)26)14(3)25(22(28)23-4)17-7-8-19-16(10-17)9-13(2)24(19)5/h7-12,26-27H,3,6H2,1-2,4-5H3,(H,23,28)
InChIKeyQRVKHGYVAABBSG-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.44
Rot. Bonds4

About 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea

1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea (PubChem CID 143232575) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea
PubChem CID143232575
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea
SMILESC=C(c1cc(CC)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)cc(C)n2C
InChIInChI=1S/C22H25N3O2S/c1-6-15-11-18(21(27)12-20(15)26)14(3)25(22(28)23-4)17-7-8-19-16(10-17)9-13(2)24(19)5/h7-12,26-27H,3,6H2,1-2,4-5H3,(H,23,28)
InChIKeyQRVKHGYVAABBSG-UHFFFAOYSA-N
XLogP4.44
TPSA60.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea?
The IUPAC name of 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea (CID 143232575) is 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea.
What is the SMILES notation for 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea?
The canonical SMILES for 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea is C=C(c1cc(CC)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)cc(C)n2C.
What is the InChIKey of 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea?
The InChIKey is QRVKHGYVAABBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-6-15-11-18(21(27)12-20(15)26)14(3)25(22(28)23-4)17-7-8-19-16(10-17)9-13(2)24(19)5/h7-12,26-27H,3,6H2,1-2,4-5H3,(H,23,28).
What are the key properties of 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea?
1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea has a molecular weight of 395.53 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea is sourced from PubChem (CID 143232575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).