phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate

C14H19N3O3S — CID 77108996

IUPACphenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate
SMILESCSC1(C(N)=NO)CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C14H19N3O3S/c1-21-14(12(15)16-19)7-9-17(10-8-14)13(18)20-11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3,(H2,15,16)
InChIKeyADEBAYPCMXLJFK-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.13
Rot. Bonds3

About phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate

phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate (PubChem CID 77108996) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate
PubChem CID77108996
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Namephenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate
SMILESCSC1(C(N)=NO)CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C14H19N3O3S/c1-21-14(12(15)16-19)7-9-17(10-8-14)13(18)20-11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3,(H2,15,16)
InChIKeyADEBAYPCMXLJFK-UHFFFAOYSA-N
XLogP2.13
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
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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Related Compounds

N'-hydroxy-4-methylsulfanyl-1-(pyridine-4-carbonyl)piperidine-4-carboximidamide
CID 77108928
1-(furan-3-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108781
N'-hydroxy-4-methylsulfanyl-1-(piperidine-1-carbonyl)piperidine-4-carboximidamide
CID 79155123
4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide
CID 79153764
N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108950
phenyl 4-methyl-4-(methylamino)piperidine-1-carboxylate
CID 113282998
1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 107525432
1-(2-chlorofuran-3-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 106689355
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide
CID 77108995
1-(5-ethylfuran-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 79086148
1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108952
N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108640

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate?
The IUPAC name of phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate (CID 77108996) is phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate is CSC1(C(N)=NO)CCN(C(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate?
The InChIKey is ADEBAYPCMXLJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-21-14(12(15)16-19)7-9-17(10-8-14)13(18)20-11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3,(H2,15,16).
What are the key properties of phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate?
phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 77108996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).