3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide

C12H17N3O2S — CID 76996492

IUPAC3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCNC(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C12H17N3O2S/c1-18-7-3-6-14-12(16)10-5-2-4-9(8-10)11(13)15-17/h2,4-5,8,17H,3,6-7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyFUYAAGUMRKLGHG-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.26
Rot. Bonds6

About 3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide

3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide (PubChem CID 76996492) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide
PubChem CID76996492
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCNC(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C12H17N3O2S/c1-18-7-3-6-14-12(16)10-5-2-4-9(8-10)11(13)15-17/h2,4-5,8,17H,3,6-7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyFUYAAGUMRKLGHG-UHFFFAOYSA-N
XLogP1.26
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.26
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-(2-methylsulfanylethyl)benzamide
CID 76996589
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612
N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide
CID 76928576
3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 76947355
3-hydroxy-N-(5-methylsulfanylpentyl)benzamide
CID 104927044
N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide
CID 113487670
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
4-amino-N-(3-methylsulfanylpropyl)benzamide
CID 63981762
2-amino-N-(3-methylsulfanylpropyl)pyridine-4-carboxamide
CID 63962518
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

Frequently Asked Questions

What is the IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide?
The IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide (CID 76996492) is 3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide is CSCCCNC(=O)c1cccc(C(N)=NO)c1.
What is the InChIKey of 3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide?
The InChIKey is FUYAAGUMRKLGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-18-7-3-6-14-12(16)10-5-2-4-9(8-10)11(13)15-17/h2,4-5,8,17H,3,6-7H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide?
3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide has a molecular weight of 267.35 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 76996492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).