N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide

C19H31N5O3S — CID 118911465

IUPACN-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide
SMILESCCCS(=O)(=O)N(N)Cc1ccc(CN2C(=O)C(C)(CC(C)C)N=C2N)cc1
InChIInChI=1S/C19H31N5O3S/c1-5-10-28(26,27)24(21)13-16-8-6-15(7-9-16)12-23-17(25)19(4,11-14(2)3)22-18(23)20/h6-9,14H,5,10-13,21H2,1-4H3,(H2,20,22)
InChIKeyHRNQJMBLIHYNHH-UHFFFAOYSA-N
MW409.56 g/mol
LogP1.56
Rot. Bonds9

About N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide

N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide (PubChem CID 118911465) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide.

Molecular Properties

Compound NameN-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide
PubChem CID118911465
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC NameN-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide
SMILESCCCS(=O)(=O)N(N)Cc1ccc(CN2C(=O)C(C)(CC(C)C)N=C2N)cc1
InChIInChI=1S/C19H31N5O3S/c1-5-10-28(26,27)24(21)13-16-8-6-15(7-9-16)12-23-17(25)19(4,11-14(2)3)22-18(23)20/h6-9,14H,5,10-13,21H2,1-4H3,(H2,20,22)
InChIKeyHRNQJMBLIHYNHH-UHFFFAOYSA-N
XLogP1.56
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide?
The IUPAC name of N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide (CID 118911465) is N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide.
What is the SMILES notation for N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide?
The canonical SMILES for N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide is CCCS(=O)(=O)N(N)Cc1ccc(CN2C(=O)C(C)(CC(C)C)N=C2N)cc1.
What is the InChIKey of N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide?
The InChIKey is HRNQJMBLIHYNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-5-10-28(26,27)24(21)13-16-8-6-15(7-9-16)12-23-17(25)19(4,11-14(2)3)22-18(23)20/h6-9,14H,5,10-13,21H2,1-4H3,(H2,20,22).
What are the key properties of N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide?
N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide has a molecular weight of 409.56 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]propane-1-sulfonohydrazide is sourced from PubChem (CID 118911465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).