N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide

C20H24N4O3S — CID 143668793

IUPACN-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide
SMILES[H]/N=C(\c1cc(CC)c(O)cc1O)N(C(=S)NC)c1ccc(N(C)C(C)=O)cc1
InChIInChI=1S/C20H24N4O3S/c1-5-13-10-16(18(27)11-17(13)26)19(21)24(20(28)22-3)15-8-6-14(7-9-15)23(4)12(2)25/h6-11,21,26-27H,5H2,1-4H3,(H,22,28)/b21-19+
InChIKeyNOFGYXCHAAFURU-XUTLUUPISA-N
MW400.50 g/mol
LogP2.98
Rot. Bonds4

About N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide

N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide (PubChem CID 143668793) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide
PubChem CID143668793
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide
SMILES[H]/N=C(\c1cc(CC)c(O)cc1O)N(C(=S)NC)c1ccc(N(C)C(C)=O)cc1
InChIInChI=1S/C20H24N4O3S/c1-5-13-10-16(18(27)11-17(13)26)19(21)24(20(28)22-3)15-8-6-14(7-9-15)23(4)12(2)25/h6-11,21,26-27H,5H2,1-4H3,(H,22,28)/b21-19+
InChIKeyNOFGYXCHAAFURU-XUTLUUPISA-N
XLogP2.98
TPSA99.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide (CID 143668793) is N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide is [H]/N=C(\c1cc(CC)c(O)cc1O)N(C(=S)NC)c1ccc(N(C)C(C)=O)cc1.
What is the InChIKey of N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide?
The InChIKey is NOFGYXCHAAFURU-XUTLUUPISA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-5-13-10-16(18(27)11-17(13)26)19(21)24(20(28)22-3)15-8-6-14(7-9-15)23(4)12(2)25/h6-11,21,26-27H,5H2,1-4H3,(H,22,28)/b21-19+.
What are the key properties of N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide?
N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide has a molecular weight of 400.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)-(methylcarbamothioyl)amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 143668793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).