[5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium

C23H32N3O3S+ — CID 143661401

IUPAC[5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium
SMILESC=C(S)N(/C(=N/C)c1cc(C(C)C)c(O)cc1O)c1ccc(O)c([NH+](C)CCC)c1
InChIInChI=1S/C23H31N3O3S/c1-7-10-25(6)19-11-16(8-9-20(19)27)26(15(4)30)23(24-5)18-12-17(14(2)3)21(28)13-22(18)29/h8-9,11-14,27-30H,4,7,10H2,1-3,5-6H3/p+1/b24-23+
InChIKeyGRFAAGIHZABDFP-WCWDXBQESA-O
MW430.59 g/mol
LogP3.77
Rot. Bonds7

About [5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium

[5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium (PubChem CID 143661401) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is [5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium.

Molecular Properties

Compound Name[5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium
PubChem CID143661401
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name[5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium
SMILESC=C(S)N(/C(=N/C)c1cc(C(C)C)c(O)cc1O)c1ccc(O)c([NH+](C)CCC)c1
InChIInChI=1S/C23H31N3O3S/c1-7-10-25(6)19-11-16(8-9-20(19)27)26(15(4)30)23(24-5)18-12-17(14(2)3)21(28)13-22(18)29/h8-9,11-14,27-30H,4,7,10H2,1-3,5-6H3/p+1/b24-23+
InChIKeyGRFAAGIHZABDFP-WCWDXBQESA-O
XLogP3.77
TPSA80.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium 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 [5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium?
The IUPAC name of [5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium (CID 143661401) is [5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium.
What is the SMILES notation for [5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium?
The canonical SMILES for [5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium is C=C(S)N(/C(=N/C)c1cc(C(C)C)c(O)cc1O)c1ccc(O)c([NH+](C)CCC)c1.
What is the InChIKey of [5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium?
The InChIKey is GRFAAGIHZABDFP-WCWDXBQESA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-7-10-25(6)19-11-16(8-9-20(19)27)26(15(4)30)23(24-5)18-12-17(14(2)3)21(28)13-22(18)29/h8-9,11-14,27-30H,4,7,10H2,1-3,5-6H3/p+1/b24-23+.
What are the key properties of [5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium?
[5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium has a molecular weight of 430.59 g/mol, XLogP of 3.77, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[C-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methylcarbonimidoyl]-(1-sulfanylethenyl)amino]-2-hydroxyphenyl]-methyl-propylazanium is sourced from PubChem (CID 143661401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).