1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea

C29H41N3O2S — CID 123254288

IUPAC1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea
SMILESCCC=C(c1cc(CC)c(O)cc1O)N(C(=S)NC)c1ccc(N(CC)C(C)=C(C)CC)c(C)c1
InChIInChI=1S/C29H41N3O2S/c1-9-13-26(24-17-22(11-3)27(33)18-28(24)34)32(29(35)30-8)23-14-15-25(20(6)16-23)31(12-4)21(7)19(5)10-2/h13-18,33-34H,9-12H2,1-8H3,(H,30,35)
InChIKeyHZNXIWZECICISV-UHFFFAOYSA-N
MW495.73 g/mol
LogP7.26
Rot. Bonds9

About 1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea

1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea (PubChem CID 123254288) has the molecular formula C29H41N3O2S and a molecular weight of 495.73 g/mol. Its IUPAC name is 1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea
PubChem CID123254288
Molecular FormulaC29H41N3O2S
Molecular Weight495.73 g/mol
Exact Mass495.29
IUPAC Name1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea
SMILESCCC=C(c1cc(CC)c(O)cc1O)N(C(=S)NC)c1ccc(N(CC)C(C)=C(C)CC)c(C)c1
InChIInChI=1S/C29H41N3O2S/c1-9-13-26(24-17-22(11-3)27(33)18-28(24)34)32(29(35)30-8)23-14-15-25(20(6)16-23)31(12-4)21(7)19(5)10-2/h13-18,33-34H,9-12H2,1-8H3,(H,30,35)
InChIKeyHZNXIWZECICISV-UHFFFAOYSA-N
XLogP7.26
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.73
LogP ≤ 57.26
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-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-3-methylthiourea
CID 123978040
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
N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide
CID 143668793
1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methylbut-1-enyl]-1-(1,3-dimethylindol-5-yl)-3-methylthiourea
CID 123977546
2-[N-acetyl-4-(diethylamino)-2-methylanilino]-N-(2,6-difluorophenyl)acetamide
CID 113180493
N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide
CID 137064112
N-[2-[N-acetyl-4-(diethylamino)-2-methylanilino]ethyl]-2-fluorobenzamide
CID 113063996
2-(N-acetyl-3,4-dimethylanilino)-N-(2,6-diethylphenyl)acetamide
CID 113168344
2-(N-acetyl-2,4-dimethylanilino)-N-(2,6-diethylphenyl)acetamide
CID 113167956
2-(N-acetyl-4-chloro-2-methylanilino)-N-(2-ethyl-6-methylphenyl)acetamide
CID 113172088
1-(5-ethyl-2-hydroxy-4-methylphenyl)ethanone
CID 22089064

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea?
The IUPAC name of 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) is 1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea.
What is the SMILES notation for 1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea?
The canonical SMILES for 1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea is CCC=C(c1cc(CC)c(O)cc1O)N(C(=S)NC)c1ccc(N(CC)C(C)=C(C)CC)c(C)c1.
What is the InChIKey of 1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea?
The InChIKey is HZNXIWZECICISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2S/c1-9-13-26(24-17-22(11-3)27(33)18-28(24)34)32(29(35)30-8)23-14-15-25(20(6)16-23)31(12-4)21(7)19(5)10-2/h13-18,33-34H,9-12H2,1-8H3,(H,30,35).
What are the key properties of 1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea?
1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea has a molecular weight of 495.73 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-ethyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[4-[ethyl(3-methylpent-2-en-2-yl)amino]-3-methylphenyl]-3-methylthiourea is sourced from PubChem (CID 123254288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).