1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea

C26H33N3O2S — CID 123977546

IUPAC1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea
SMILESCCC(C)=C(c1cc(C(C)C)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)c(C)cn2C
InChIInChI=1S/C26H33N3O2S/c1-8-16(4)25(21-12-19(15(2)3)23(30)13-24(21)31)29(26(32)27-6)18-9-10-22-20(11-18)17(5)14-28(22)7/h9-15,30-31H,8H2,1-7H3,(H,27,32)
InChIKeyHFWOWAHTUSZJFA-UHFFFAOYSA-N
MW451.64 g/mol
LogP6.17
Rot. Bonds5

About 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea

1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea (PubChem CID 123977546) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea
PubChem CID123977546
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea
SMILESCCC(C)=C(c1cc(C(C)C)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)c(C)cn2C
InChIInChI=1S/C26H33N3O2S/c1-8-16(4)25(21-12-19(15(2)3)23(30)13-24(21)31)29(26(32)27-6)18-9-10-22-20(11-18)17(5)14-28(22)7/h9-15,30-31H,8H2,1-7H3,(H,27,32)
InChIKeyHFWOWAHTUSZJFA-UHFFFAOYSA-N
XLogP6.17
TPSA60.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea
CID 123649742
1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea
CID 123598932
1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea
CID 123254288
1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea
CID 143232575
1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea
CID 123978040
1-(2,4-dimethoxy-5-propan-2-ylphenyl)-2-(1,3-dimethylindol-5-yl)ethanethione;hydrazine
CID 91201716
1,3-dimethylindol-6-ol
CID 83815731
1-(1,3-dimethylindol-6-yl)-N-methylethanamine
CID 117205005
3-[(1,3-dimethylindol-6-yl)-formylamino]-N-methylpropanamide
CID 176559593
3-(1-fluoroethyl)-1-methylindol-5-ol
CID 84664637
1,3-dimethylindole-5-carbohydrazide
CID 169299009
4-[(E)-but-2-en-2-yl]-6-propan-2-ylbenzene-1,3-diol
CID 143589079

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea?
The IUPAC name of 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea (CID 123977546) is 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea.
What is the SMILES notation for 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea?
The canonical SMILES for 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea is CCC(C)=C(c1cc(C(C)C)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)c(C)cn2C.
What is the InChIKey of 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea?
The InChIKey is HFWOWAHTUSZJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-8-16(4)25(21-12-19(15(2)3)23(30)13-24(21)31)29(26(32)27-6)18-9-10-22-20(11-18)17(5)14-28(22)7/h9-15,30-31H,8H2,1-7H3,(H,27,32).
What are the key properties of 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea?
1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea has a molecular weight of 451.64 g/mol, XLogP of 6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea is sourced from PubChem (CID 123977546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).