2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide

C13H19N3O2S — CID 107645748

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide
SMILESCSc1ccccc1NC(=O)C(/C(N)=N/O)C(C)C
InChIInChI=1S/C13H19N3O2S/c1-8(2)11(12(14)16-18)13(17)15-9-6-4-5-7-10(9)19-3/h4-8,11,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyGMBQIYOXWXHENW-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.37
Rot. Bonds5

About 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide

2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide (PubChem CID 107645748) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide
PubChem CID107645748
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide
SMILESCSc1ccccc1NC(=O)C(/C(N)=N/O)C(C)C
InChIInChI=1S/C13H19N3O2S/c1-8(2)11(12(14)16-18)13(17)15-9-6-4-5-7-10(9)19-3/h4-8,11,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyGMBQIYOXWXHENW-UHFFFAOYSA-N
XLogP2.37
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.37
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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Related Compounds

N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925915
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 76925739
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide
CID 76925148
N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 102854625
2-methyl-3-(methylamino)-N-(2-methylsulfanylphenyl)propanamide
CID 79196419
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
CID 76925473
2-methyl-3-(methylamino)-N-(2-methylsulfanylphenyl)propanamide;hydrochloride
CID 119674747
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide
CID 79206171
2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide
CID 76951056
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-phenylethyl)butanamide
CID 76925756
N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77069948
1-(2-methylsulfanylphenyl)-3-propan-2-ylurea
CID 23548353

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide (CID 107645748) is 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide is CSc1ccccc1NC(=O)C(/C(N)=N/O)C(C)C.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide?
The InChIKey is GMBQIYOXWXHENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8(2)11(12(14)16-18)13(17)15-9-6-4-5-7-10(9)19-3/h4-8,11,18H,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide?
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide has a molecular weight of 281.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 107645748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).