2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide

C11H18N4O2S — CID 76988662

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
SMILESCC(C)C(C(=O)NCCc1nccs1)C(N)=NO
InChIInChI=1S/C11H18N4O2S/c1-7(2)9(10(12)15-17)11(16)14-4-3-8-13-5-6-18-8/h5-7,9,17H,3-4H2,1-2H3,(H2,12,15)(H,14,16)
InChIKeyLPXXFMZLRGRNRE-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.82
Rot. Bonds6

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide (PubChem CID 76988662) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
PubChem CID76988662
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
SMILESCC(C)C(C(=O)NCCc1nccs1)C(N)=NO
InChIInChI=1S/C11H18N4O2S/c1-7(2)9(10(12)15-17)11(16)14-4-3-8-13-5-6-18-8/h5-7,9,17H,3-4H2,1-2H3,(H2,12,15)(H,14,16)
InChIKeyLPXXFMZLRGRNRE-UHFFFAOYSA-N
XLogP0.82
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(2S)-2-amino-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 63239799
2-methyl-3-(methylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119860322
2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 63240426
N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 83112952
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 76988657
2-amino-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
CID 63239940
2-methyl-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 62407842
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 80593805
3-amino-3-hydroxyimino-2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 76988677
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104764610
N-(5-amino-5-oxopentyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 106240194
2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid
CID 82820922

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide (CID 76988662) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide is CC(C)C(C(=O)NCCc1nccs1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The InChIKey is LPXXFMZLRGRNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-7(2)9(10(12)15-17)11(16)14-4-3-8-13-5-6-18-8/h5-7,9,17H,3-4H2,1-2H3,(H2,12,15)(H,14,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide has a molecular weight of 270.36 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 76988662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).