1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea

C28H37N3O2S — CID 123598932

IUPAC1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea
SMILESCCCn1c(C)c(C)c2cc(N(C(=S)NC)C(=C(C)CC)c3cc(CC)c(O)cc3O)ccc21
InChIInChI=1S/C28H37N3O2S/c1-8-13-30-19(6)18(5)22-15-21(11-12-24(22)30)31(28(34)29-7)27(17(4)9-2)23-14-20(10-3)25(32)16-26(23)33/h11-12,14-16,32-33H,8-10,13H2,1-7H3,(H,29,34)
InChIKeySYZQCNYVCNSLSQ-UHFFFAOYSA-N
MW479.69 g/mol
LogP6.79
Rot. Bonds7

About 1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea

1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea (PubChem CID 123598932) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is 1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea.

Molecular Properties

Compound Name1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea
PubChem CID123598932
Molecular FormulaC28H37N3O2S
Molecular Weight479.69 g/mol
Exact Mass479.26
IUPAC Name1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea
SMILESCCCn1c(C)c(C)c2cc(N(C(=S)NC)C(=C(C)CC)c3cc(CC)c(O)cc3O)ccc21
InChIInChI=1S/C28H37N3O2S/c1-8-13-30-19(6)18(5)22-15-21(11-12-24(22)30)31(28(34)29-7)27(17(4)9-2)23-14-20(10-3)25(32)16-26(23)33/h11-12,14-16,32-33H,8-10,13H2,1-7H3,(H,29,34)
InChIKeySYZQCNYVCNSLSQ-UHFFFAOYSA-N
XLogP6.79
TPSA60.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione
CID 123285399
N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide
CID 143668793
1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)but-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea
CID 123649742
2-(4-hydroxyphenyl)-3-methyl-1-propylindol-5-ol
CID 13408392
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-[[2,3-dimethyl-1-(3-methylbut-3-enyl)indol-5-yl]methyl]propan-1-amine
CID 114476978
(2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119194363
ethyl (5-hydroxy-2-methyl-1-propylindol-3-yl) carbonate
CID 70006863
5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-sulfanylidene-1,2-dihydropyrazol-4-yl]-2,3-dimethylindole-1-carboxylic acid
CID 135524028
4-ethyl-6-[(Z)-1-[4-hydroxy-N-(1-hydroxyethenyl)-3-methylanilino]prop-1-enyl]benzene-1,3-diol
CID 89219221

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea?
The IUPAC name of 1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea (CID 123598932) is 1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea.
What is the SMILES notation for 1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea?
The canonical SMILES for 1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea is CCCn1c(C)c(C)c2cc(N(C(=S)NC)C(=C(C)CC)c3cc(CC)c(O)cc3O)ccc21.
What is the InChIKey of 1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea?
The InChIKey is SYZQCNYVCNSLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2S/c1-8-13-30-19(6)18(5)22-15-21(11-12-24(22)30)31(28(34)29-7)27(17(4)9-2)23-14-20(10-3)25(32)16-26(23)33/h11-12,14-16,32-33H,8-10,13H2,1-7H3,(H,29,34).
What are the key properties of 1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea?
1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea has a molecular weight of 479.69 g/mol, XLogP of 6.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-1-propylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)-2-methylbut-1-enyl]-3-methylthiourea is sourced from PubChem (CID 123598932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).