4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide

C10H20N4O2S — CID 79153764

IUPAC4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide
SMILESCSC1(C(N)=NO)CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C10H20N4O2S/c1-13(2)9(15)14-6-4-10(17-3,5-7-14)8(11)12-16/h16H,4-7H2,1-3H3,(H2,11,12)
InChIKeyXKWVXUBTNLGPOJ-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.61
Rot. Bonds2

About 4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide

4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide (PubChem CID 79153764) has the molecular formula C10H20N4O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide
PubChem CID79153764
Molecular FormulaC10H20N4O2S
Molecular Weight260.36 g/mol
Exact Mass260.13
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide
SMILESCSC1(C(N)=NO)CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C10H20N4O2S/c1-13(2)9(15)14-6-4-10(17-3,5-7-14)8(11)12-16/h16H,4-7H2,1-3H3,(H2,11,12)
InChIKeyXKWVXUBTNLGPOJ-UHFFFAOYSA-N
XLogP0.61
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.61
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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Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide (CID 79153764) is 4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide is CSC1(C(N)=NO)CCN(C(=O)N(C)C)CC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide?
The InChIKey is XKWVXUBTNLGPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2S/c1-13(2)9(15)14-6-4-10(17-3,5-7-14)8(11)12-16/h16H,4-7H2,1-3H3,(H2,11,12).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide has a molecular weight of 260.36 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide is sourced from PubChem (CID 79153764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).