3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea

C23H32N4O3S — CID 89219093

IUPAC3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea
SMILESC=C(c1cc(C(C)C)c(O)cc1O)N(C(=S)NN)c1ccc(OC)c(N(C)CCC)c1
InChIInChI=1S/C23H32N4O3S/c1-7-10-26(5)19-11-16(8-9-22(19)30-6)27(23(31)25-24)15(4)18-12-17(14(2)3)20(28)13-21(18)29/h8-9,11-14,28-29H,4,7,10,24H2,1-3,5-6H3,(H,25,31)
InChIKeyZYJIIOMJUHDGPU-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.30
Rot. Bonds8

About 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea

3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea (PubChem CID 89219093) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea
PubChem CID89219093
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea
SMILESC=C(c1cc(C(C)C)c(O)cc1O)N(C(=S)NN)c1ccc(OC)c(N(C)CCC)c1
InChIInChI=1S/C23H32N4O3S/c1-7-10-26(5)19-11-16(8-9-22(19)30-6)27(23(31)25-24)15(4)18-12-17(14(2)3)20(28)13-21(18)29/h8-9,11-14,28-29H,4,7,10,24H2,1-3,5-6H3,(H,25,31)
InChIKeyZYJIIOMJUHDGPU-UHFFFAOYSA-N
XLogP4.30
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol
CID 143589602
4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
CID 137256241
2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)
CID 162156772
methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate
CID 58236464
2-(4-methoxy-N-methyl-3-propan-2-ylanilino)acetamide
CID 115259761
5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline
CID 59167888
2-methoxy-N-methyl-N-propylaniline
CID 23198488
N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfinyl-N,3,5-trimethylaniline
CID 20720817
1-(1,2-dimethylindol-5-yl)-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]-3-methylthiourea
CID 143232575
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazol-5-one;N-[4-methoxy-3-[methyl(propyl)amino]phenyl]-4-methyl-2-phenylmethoxy-5-propan-2-ylbenzamide;4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;4-methoxy-3-N-methyl-3-N-propylbenzene-1,3-diamine;4-methyl-2-phenylmethoxy-5-propan-2-ylbenzoic acid
CID 159712450
[5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium
CID 143661401
4-hydroxy-2-methyl-5-propan-2-ylbenzohydrazide
CID 83386284

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea?
The IUPAC name of 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea (CID 89219093) is 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea.
What is the SMILES notation for 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea?
The canonical SMILES for 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea is C=C(c1cc(C(C)C)c(O)cc1O)N(C(=S)NN)c1ccc(OC)c(N(C)CCC)c1.
What is the InChIKey of 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea?
The InChIKey is ZYJIIOMJUHDGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-7-10-26(5)19-11-16(8-9-22(19)30-6)27(23(31)25-24)15(4)18-12-17(14(2)3)20(28)13-21(18)29/h8-9,11-14,28-29H,4,7,10,24H2,1-3,5-6H3,(H,25,31).
What are the key properties of 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea?
3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea has a molecular weight of 444.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea is sourced from PubChem (CID 89219093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).