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

C24H29N3O2S — CID 123978040

IUPAC1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea
SMILESCCC=C(c1cc(CC)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)cc(C)n2C
InChIInChI=1S/C24H29N3O2S/c1-6-8-21(19-13-16(7-2)22(28)14-23(19)29)27(24(30)25-4)18-9-10-20-17(12-18)11-15(3)26(20)5/h8-14,28-29H,6-7H2,1-5H3,(H,25,30)
InChIKeyBZJWNPNOHGOOML-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.22
Rot. Bonds5

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

1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea (PubChem CID 123978040) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea.

Molecular Properties

Compound Name1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea
PubChem CID123978040
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea
SMILESCCC=C(c1cc(CC)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)cc(C)n2C
InChIInChI=1S/C24H29N3O2S/c1-6-8-21(19-13-16(7-2)22(28)14-23(19)29)27(24(30)25-4)18-9-10-20-17(12-18)11-15(3)26(20)5/h8-14,28-29H,6-7H2,1-5H3,(H,25,30)
InChIKeyBZJWNPNOHGOOML-UHFFFAOYSA-N
XLogP5.22
TPSA60.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-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

Related Compounds

1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea
CID 143232575
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-(2,4-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
4-ethyl-6-[(Z)-1-[4-hydroxy-N-(1-hydroxyethenyl)-3-methylanilino]prop-1-enyl]benzene-1,3-diol
CID 89219221
1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea
CID 123977546
1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea
CID 137133557
N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide
CID 137064112
3-[(1,2-dimethylindol-5-yl)methyl]-1,1-diethylurea
CID 110427865
4-(dimethylamino)-N-[(1,2-dimethylindol-5-yl)methyl]benzamide
CID 110668205
N-[(1,2-dimethylindol-5-yl)methyl]-2-(4-fluorophenyl)acetamide
CID 5175509
1,2-dimethylindol-5-amine;2-methoxyacetaldehyde
CID 143092013

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea?
The IUPAC name of 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea (CID 123978040) is 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea.
What is the SMILES notation for 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea?
The canonical SMILES for 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea is CCC=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)but-1-enyl]-3-methylthiourea?
The InChIKey is BZJWNPNOHGOOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-6-8-21(19-13-16(7-2)22(28)14-23(19)29)27(24(30)25-4)18-9-10-20-17(12-18)11-15(3)26(20)5/h8-14,28-29H,6-7H2,1-5H3,(H,25,30).
What are the key properties of 1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea?
1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea has a molecular weight of 423.58 g/mol, XLogP of 5.22, 5 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)but-1-enyl]-3-methylthiourea is sourced from PubChem (CID 123978040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).