2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide

C12H25N3O3S — CID 104864779

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCCS(C)=O)C(N)=NO
InChIInChI=1S/C12H25N3O3S/c1-4-6-12(7-5-2,10(13)15-17)11(16)14-8-9-19(3)18/h17H,4-9H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyXUAOZNYFSIXQMQ-UHFFFAOYSA-N
MW291.42 g/mol
LogP0.81
Rot. Bonds9

About 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide

2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide (PubChem CID 104864779) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide
PubChem CID104864779
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCCS(C)=O)C(N)=NO
InChIInChI=1S/C12H25N3O3S/c1-4-6-12(7-5-2,10(13)15-17)11(16)14-8-9-19(3)18/h17H,4-9H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyXUAOZNYFSIXQMQ-UHFFFAOYSA-N
XLogP0.81
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyclobutylethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
CID 104864532
2-(N'-hydroxycarbamimidoyl)-N-(3-propoxypropyl)-2-propylpentanamide
CID 82942363
2-(N'-hydroxycarbamimidoyl)-2-propyl-N-(2,3,3-trimethylbutyl)pentanamide
CID 83142236
2-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]-2-propylpentanamide
CID 104877299
N-[2-(dimethylamino)propyl]-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
CID 76928663
3-amino-3-hydroxyimino-2,2-dimethyl-N-(3-methylsulfinylpropyl)propanamide
CID 104866162
2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide
CID 76925978
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylcyclopentyl)methyl]-2-propylpentanamide
CID 107420169
2-(N'-hydroxycarbamimidoyl)-N-(4-hydroxycyclohexyl)-2-propylpentanamide
CID 76924998
N-(4-amino-4-oxobutan-2-yl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
CID 104870496
2-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]-2-propylpentanamide
CID 76932961
2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide
CID 106421903

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide (CID 104864779) is 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide is CCCC(CCC)(C(=O)NCCS(C)=O)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide?
The InChIKey is XUAOZNYFSIXQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-4-6-12(7-5-2,10(13)15-17)11(16)14-8-9-19(3)18/h17H,4-9H2,1-3H3,(H2,13,15)(H,14,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide has a molecular weight of 291.42 g/mol, XLogP of 0.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfinylethyl)-2-propylpentanamide is sourced from PubChem (CID 104864779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).