N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide

C12H19N3OS2 — CID 77108644

IUPACN'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(Cc2ccsc2)CC1
InChIInChI=1S/C12H19N3OS2/c1-17-12(11(13)14-16)3-5-15(6-4-12)8-10-2-7-18-9-10/h2,7,9,16H,3-6,8H2,1H3,(H2,13,14)
InChIKeyMTXCBFPSZVNRTQ-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.19
Rot. Bonds4

About N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide

N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide (PubChem CID 77108644) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide
PubChem CID77108644
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC NameN'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(Cc2ccsc2)CC1
InChIInChI=1S/C12H19N3OS2/c1-17-12(11(13)14-16)3-5-15(6-4-12)8-10-2-7-18-9-10/h2,7,9,16H,3-6,8H2,1H3,(H2,13,14)
InChIKeyMTXCBFPSZVNRTQ-UHFFFAOYSA-N
XLogP2.19
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.19
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

1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108638
1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108680
N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108640
4-methyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide
CID 107162129
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
N'-hydroxy-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentanimidamide
CID 77012125
1-(2-ethylsulfanylethyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 104863540
N'-hydroxy-1-(4-methoxybutyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 104647780
4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide
CID 79153764
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
1-(furan-3-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108781
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide (CID 77108644) is N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(Cc2ccsc2)CC1.
What is the InChIKey of N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide?
The InChIKey is MTXCBFPSZVNRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-17-12(11(13)14-16)3-5-15(6-4-12)8-10-2-7-18-9-10/h2,7,9,16H,3-6,8H2,1H3,(H2,13,14).
What are the key properties of N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide?
N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide has a molecular weight of 285.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide is sourced from PubChem (CID 77108644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).