2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide

C11H23N3O2S — CID 114128844

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide
SMILESCCC(C(=O)NCCCCCSC)C(N)=NO
InChIInChI=1S/C11H23N3O2S/c1-3-9(10(12)14-16)11(15)13-7-5-4-6-8-17-2/h9,16H,3-8H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyVSSOWZYJBMKIES-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.41
Rot. Bonds9

About 2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide

2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide (PubChem CID 114128844) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide
PubChem CID114128844
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide
SMILESCCC(C(=O)NCCCCCSC)C(N)=NO
InChIInChI=1S/C11H23N3O2S/c1-3-9(10(12)14-16)11(15)13-7-5-4-6-8-17-2/h9,16H,3-8H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyVSSOWZYJBMKIES-UHFFFAOYSA-N
XLogP1.41
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

N-(2,2-dimethylpropyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76924799
2-(N'-hydroxycarbamimidoyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79350697
N-butan-2-yl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925722
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]butanamide
CID 55097504
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide
CID 83143925
N-(5-methylsulfanylpentyl)propanamide
CID 104920124
N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 114128850
2-(N'-hydroxycarbamimidoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
CID 76926774
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925874
3-amino-3-hydroxyimino-2-methyl-N-pentylpropanamide
CID 76925594
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76928581

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide (CID 114128844) is 2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide is CCC(C(=O)NCCCCCSC)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide?
The InChIKey is VSSOWZYJBMKIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-3-9(10(12)14-16)11(15)13-7-5-4-6-8-17-2/h9,16H,3-8H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide has a molecular weight of 261.39 g/mol, XLogP of 1.41, 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-(5-methylsulfanylpentyl)butanamide is sourced from PubChem (CID 114128844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).