2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide

C10H16N4O3S — CID 114181747

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
SMILESCC(C)C(C(=O)NCc1csc(=O)[nH]1)C(N)=NO
InChIInChI=1S/C10H16N4O3S/c1-5(2)7(8(11)14-17)9(15)12-3-6-4-18-10(16)13-6/h4-5,7,17H,3H2,1-2H3,(H2,11,14)(H,12,15)(H,13,16)
InChIKeyUROAAYNDTPIFRV-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.07
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide (PubChem CID 114181747) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
PubChem CID114181747
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
SMILESCC(C)C(C(=O)NCc1csc(=O)[nH]1)C(N)=NO
InChIInChI=1S/C10H16N4O3S/c1-5(2)7(8(11)14-17)9(15)12-3-6-4-18-10(16)13-6/h4-5,7,17H,3H2,1-2H3,(H2,11,14)(H,12,15)(H,13,16)
InChIKeyUROAAYNDTPIFRV-UHFFFAOYSA-N
XLogP0.07
TPSA120.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.07
H-Bond Donors ≤ 54
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

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(thiophen-3-ylmethyl)butanamide
CID 76988786
(2S)-2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381235
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 55259705
ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate
CID 106383119
3-amino-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-sulfanylidenepropanamide
CID 106381454
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 77046191
N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide
CID 103775054
N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 83112952
N-ethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanamide
CID 106381107
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 55037656
2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 106383084
2-amino-5-methoxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide
CID 106381170

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide (CID 114181747) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide is CC(C)C(C(=O)NCc1csc(=O)[nH]1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide?
The InChIKey is UROAAYNDTPIFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-5(2)7(8(11)14-17)9(15)12-3-6-4-18-10(16)13-6/h4-5,7,17H,3H2,1-2H3,(H2,11,14)(H,12,15)(H,13,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide has a molecular weight of 272.33 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide is sourced from PubChem (CID 114181747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).