2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide

C13H19N3O2S — CID 112663195

IUPAC2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide
SMILESCSCCN(C)C(=O)Cc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H19N3O2S/c1-16(7-8-19-2)12(17)9-10-3-5-11(6-4-10)13(14)15-18/h3-6,18H,7-9H2,1-2H3,(H2,14,15)
InChIKeyMMCGVDAULDZOTE-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.14
Rot. Bonds6

About 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide

2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide (PubChem CID 112663195) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide
PubChem CID112663195
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide
SMILESCSCCN(C)C(=O)Cc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H19N3O2S/c1-16(7-8-19-2)12(17)9-10-3-5-11(6-4-10)13(14)15-18/h3-6,18H,7-9H2,1-2H3,(H2,14,15)
InChIKeyMMCGVDAULDZOTE-UHFFFAOYSA-N
XLogP1.14
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
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

2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112659614
N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 112660005
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N,N-bis(2-hydroxyethyl)acetamide
CID 77001853
N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide
CID 77001320
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-N-(4-methylpentan-2-yl)acetamide
CID 77000986
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 77000859
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-propan-2-yl-N-propylacetamide
CID 77001388
N-butan-2-yl-N-ethyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77001522
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 77000861
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 77001262
N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide
CID 112660110
3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 112660033

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide?
The IUPAC name of 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide (CID 112663195) is 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide?
The canonical SMILES for 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide is CSCCN(C)C(=O)Cc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide?
The InChIKey is MMCGVDAULDZOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-16(7-8-19-2)12(17)9-10-3-5-11(6-4-10)13(14)15-18/h3-6,18H,7-9H2,1-2H3,(H2,14,15).
What are the key properties of 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide?
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide has a molecular weight of 281.38 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide is sourced from PubChem (CID 112663195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).