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

C25H31N3O2S — CID 123649742

IUPAC1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea
SMILESCCC=C(c1cc(C(C)C)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)c(C)cn2C
InChIInChI=1S/C25H31N3O2S/c1-7-8-22(20-12-18(15(2)3)23(29)13-24(20)30)28(25(31)26-5)17-9-10-21-19(11-17)16(4)14-27(21)6/h8-15,29-30H,7H2,1-6H3,(H,26,31)
InChIKeyUNFMROGKHKOUFL-UHFFFAOYSA-N
MW437.61 g/mol
LogP5.78
Rot. Bonds5

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

1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea (PubChem CID 123649742) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea
PubChem CID123649742
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea
SMILESCCC=C(c1cc(C(C)C)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)c(C)cn2C
InChIInChI=1S/C25H31N3O2S/c1-7-8-22(20-12-18(15(2)3)23(29)13-24(20)30)28(25(31)26-5)17-9-10-21-19(11-17)16(4)14-27(21)6/h8-15,29-30H,7H2,1-6H3,(H,26,31)
InChIKeyUNFMROGKHKOUFL-UHFFFAOYSA-N
XLogP5.78
TPSA60.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea 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-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea?
The IUPAC name of 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea (CID 123649742) is 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-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)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea?
The canonical SMILES for 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea is CCC=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)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea?
The InChIKey is UNFMROGKHKOUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-7-8-22(20-12-18(15(2)3)23(29)13-24(20)30)28(25(31)26-5)17-9-10-21-19(11-17)16(4)14-27(21)6/h8-15,29-30H,7H2,1-6H3,(H,26,31).
What are the key properties of 1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea?
1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea has a molecular weight of 437.61 g/mol, XLogP of 5.78, 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)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea is sourced from PubChem (CID 123649742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).