3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide

C11H15N3O2S — CID 76996589

IUPAC3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCNC(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C11H15N3O2S/c1-17-6-5-13-11(15)9-4-2-3-8(7-9)10(12)14-16/h2-4,7,16H,5-6H2,1H3,(H2,12,14)(H,13,15)
InChIKeyDLPIVGHCUINAIZ-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.87
Rot. Bonds5

About 3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide

3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide (PubChem CID 76996589) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide
PubChem CID76996589
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide
SMILESCSCCNC(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C11H15N3O2S/c1-17-6-5-13-11(15)9-4-2-3-8(7-9)10(12)14-16/h2-4,7,16H,5-6H2,1H3,(H2,12,14)(H,13,15)
InChIKeyDLPIVGHCUINAIZ-UHFFFAOYSA-N
XLogP0.87
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide
CID 76996492
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612
3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 76947355
N-(2-methylsulfanylethyl)-3-phenylbenzamide
CID 67213717
N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide
CID 76928576
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
2-N,6-N-bis(2-methylsulfanylethyl)naphthalene-2,6-dicarboxamide
CID 58451849
3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
CID 59959770
N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106279641
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 78982638
N-(cyclopentylmethyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43371334
N-(cyclobutylmethyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43298902

Frequently Asked Questions

What is the IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide?
The IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide (CID 76996589) is 3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide.
What is the SMILES notation for 3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide?
The canonical SMILES for 3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide is CSCCNC(=O)c1cccc(C(N)=NO)c1.
What is the InChIKey of 3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide?
The InChIKey is DLPIVGHCUINAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-17-6-5-13-11(15)9-4-2-3-8(7-9)10(12)14-16/h2-4,7,16H,5-6H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of 3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide?
3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide has a molecular weight of 253.33 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 76996589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).