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

C11H18N4O2S — CID 113270800

IUPAC2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
SMILESCCC(C)(C(=O)NCc1nc(C)cs1)C(N)=NO
InChIInChI=1S/C11H18N4O2S/c1-4-11(3,9(12)15-17)10(16)13-5-8-14-7(2)6-18-8/h6,17H,4-5H2,1-3H3,(H2,12,15)(H,13,16)
InChIKeyWXOHXTBRYOFRRL-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.23
Rot. Bonds5

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

2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide (PubChem CID 113270800) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
PubChem CID113270800
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
SMILESCCC(C)(C(=O)NCc1nc(C)cs1)C(N)=NO
InChIInChI=1S/C11H18N4O2S/c1-4-11(3,9(12)15-17)10(16)13-5-8-14-7(2)6-18-8/h6,17H,4-5H2,1-3H3,(H2,12,15)(H,13,16)
InChIKeyWXOHXTBRYOFRRL-UHFFFAOYSA-N
XLogP1.23
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide (CID 113270800) is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide is CCC(C)(C(=O)NCc1nc(C)cs1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?
The InChIKey is WXOHXTBRYOFRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-4-11(3,9(12)15-17)10(16)13-5-8-14-7(2)6-18-8/h6,17H,4-5H2,1-3H3,(H2,12,15)(H,13,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide has a molecular weight of 270.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide is sourced from PubChem (CID 113270800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).