sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide

C24H28F3N5NaO3S- — CID 178148830

IUPACsodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide
SMILESCc1cs[c-]n1.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=[C-]CC(C)(O)CC1.[Na+]
InChIInChI=1S/C20H24F3N4O3.C4H4NS.Na/c1-19(30)8-6-13(7-9-19)16(24)12-26-18(29)27(11-10-20(21,22)23)17(25)14-2-4-15(28)5-3-14;1-4-2-6-3-5-4;/h2-5,24-25,28,30H,6,8-12H2,1H3,(H,26,29);2H,1H3;/q2*-1;+1/b24-16+,25-17+;;
InChIKeyRSWALGCNGINFJE-ZOYPNUDLSA-N
MW546.57 g/mol
LogP1.62
Rot. Bonds6

About sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide

sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide (PubChem CID 178148830) has the molecular formula C24H28F3N5NaO3S- and a molecular weight of 546.57 g/mol. Its IUPAC name is sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide.

Molecular Properties

Compound Namesodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide
PubChem CID178148830
Molecular FormulaC24H28F3N5NaO3S-
Molecular Weight546.57 g/mol
Exact Mass546.18
IUPAC Namesodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide
SMILESCc1cs[c-]n1.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=[C-]CC(C)(O)CC1.[Na+]
InChIInChI=1S/C20H24F3N4O3.C4H4NS.Na/c1-19(30)8-6-13(7-9-19)16(24)12-26-18(29)27(11-10-20(21,22)23)17(25)14-2-4-15(28)5-3-14;1-4-2-6-3-5-4;/h2-5,24-25,28,30H,6,8-12H2,1H3,(H,26,29);2H,1H3;/q2*-1;+1/b24-16+,25-17+;;
InChIKeyRSWALGCNGINFJE-ZOYPNUDLSA-N
XLogP1.62
TPSA133.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148927
3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148931
1-(4-Hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148831
3-(3-Butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148886
3-[2-(4,5-Dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148995

Frequently Asked Questions

What is the IUPAC name of sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide?
The IUPAC name of sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide (CID 178148830) is sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide.
What is the SMILES notation for sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide?
The canonical SMILES for sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide is Cc1cs[c-]n1.[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=[C-]CC(C)(O)CC1.[Na+].
What is the InChIKey of sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide?
The InChIKey is RSWALGCNGINFJE-ZOYPNUDLSA-N. The full InChI is InChI=1S/C20H24F3N4O3.C4H4NS.Na/c1-19(30)8-6-13(7-9-19)16(24)12-26-18(29)27(11-10-20(21,22)23)17(25)14-2-4-15(28)5-3-14;1-4-2-6-3-5-4;/h2-5,24-25,28,30H,6,8-12H2,1H3,(H,26,29);2H,1H3;/q2*-1;+1/b24-16+,25-17+;;.
What are the key properties of sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide?
sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide has a molecular weight of 546.57 g/mol, XLogP of 1.62, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide is sourced from PubChem (CID 178148830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).