benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine

C13H19N2S+ — CID 172738793

IUPACbenzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine
SMILESNC(SCc1ccccc1)=[N+]1CCCCC1
InChIInChI=1S/C13H18N2S/c14-13(15-9-5-2-6-10-15)16-11-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2/p+1
InChIKeyMMSIGOWSDPPRQX-UHFFFAOYSA-O
MW235.38 g/mol
LogP2.43
Rot. Bonds2

About benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine

benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine (PubChem CID 172738793) has the molecular formula C13H19N2S+ and a molecular weight of 235.38 g/mol. Its IUPAC name is benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine.

Molecular Properties

Compound Namebenzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine
PubChem CID172738793
Molecular FormulaC13H19N2S+
Molecular Weight235.38 g/mol
Exact Mass235.13
IUPAC Namebenzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine
SMILESNC(SCc1ccccc1)=[N+]1CCCCC1
InChIInChI=1S/C13H18N2S/c14-13(15-9-5-2-6-10-15)16-11-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2/p+1
InChIKeyMMSIGOWSDPPRQX-UHFFFAOYSA-O
XLogP2.43
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-phenylethyl)-
CID 2363238
3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride
CID 73351150
3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride
CID 73352624
3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride
CID 73352625
3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate;hydrochloride
CID 73354131
3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride
CID 73354132
3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
CID 73357180
N-benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2446693
2-(Benzylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 2806603
Benzyl piperidine-1-carbodithioate
CID 15668009
1-Phenyl-2-(piperidin-1-yl)ethyl carbamimidothioate--hydrogen chloride (1/2)
CID 199261
Pseudourea, 2-benzyl-1,3-dibutyl-2-thio-, hydrochloride
CID 203303

Frequently Asked Questions

What is the IUPAC name of benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine?
The IUPAC name of benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine (CID 172738793) is benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine.
What is the SMILES notation for benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine?
The canonical SMILES for benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine is NC(SCc1ccccc1)=[N+]1CCCCC1.
What is the InChIKey of benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine?
The InChIKey is MMSIGOWSDPPRQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2S/c14-13(15-9-5-2-6-10-15)16-11-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2/p+1.
What are the key properties of benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine?
benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine has a molecular weight of 235.38 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine is sourced from PubChem (CID 172738793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).