2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide

C10H21N3O3S — CID 104865915

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide
SMILESCCCC(C(=O)NC(C)CS(C)=O)C(N)=NO
InChIInChI=1S/C10H21N3O3S/c1-4-5-8(9(11)13-15)10(14)12-7(2)6-17(3)16/h7-8,15H,4-6H2,1-3H3,(H2,11,13)(H,12,14)
InChIKeyVTCYQNVKLUVVJY-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.03
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide

2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide (PubChem CID 104865915) has the molecular formula C10H21N3O3S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide
PubChem CID104865915
Molecular FormulaC10H21N3O3S
Molecular Weight263.36 g/mol
Exact Mass263.13
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide
SMILESCCCC(C(=O)NC(C)CS(C)=O)C(N)=NO
InChIInChI=1S/C10H21N3O3S/c1-4-5-8(9(11)13-15)10(14)12-7(2)6-17(3)16/h7-8,15H,4-6H2,1-3H3,(H2,11,13)(H,12,14)
InChIKeyVTCYQNVKLUVVJY-UHFFFAOYSA-N
XLogP0.03
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide (CID 104865915) is 2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide is CCCC(C(=O)NC(C)CS(C)=O)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide?
The InChIKey is VTCYQNVKLUVVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3S/c1-4-5-8(9(11)13-15)10(14)12-7(2)6-17(3)16/h7-8,15H,4-6H2,1-3H3,(H2,11,13)(H,12,14).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide?
2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide has a molecular weight of 263.36 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide is sourced from PubChem (CID 104865915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).