[2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate

C14H14Cl2N2OS — CID 94861980

IUPAC[2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate
SMILESC[C@@H]1CCCCN1C(=O)c1cc(Cl)c(SC#N)c(Cl)c1
InChIInChI=1S/C14H14Cl2N2OS/c1-9-4-2-3-5-18(9)14(19)10-6-11(15)13(20-8-17)12(16)7-10/h6-7,9H,2-5H2,1H3/t9-/m1/s1
InChIKeyOLYNHPGDGDLFMG-SECBINFHSA-N
MW329.25 g/mol
LogP4.58
Rot. Bonds2

About [2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate

[2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate (PubChem CID 94861980) has the molecular formula C14H14Cl2N2OS and a molecular weight of 329.25 g/mol. Its IUPAC name is [2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate
PubChem CID94861980
Molecular FormulaC14H14Cl2N2OS
Molecular Weight329.25 g/mol
Exact Mass328.02
IUPAC Name[2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate
SMILESC[C@@H]1CCCCN1C(=O)c1cc(Cl)c(SC#N)c(Cl)c1
InChIInChI=1S/C14H14Cl2N2OS/c1-9-4-2-3-5-18(9)14(19)10-6-11(15)13(20-8-17)12(16)7-10/h6-7,9H,2-5H2,1H3/t9-/m1/s1
InChIKeyOLYNHPGDGDLFMG-SECBINFHSA-N
XLogP4.58
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 94861983
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975
[3,5-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94071084
(3-chloro-4-iodophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103734678
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523
(3-bromo-5-chlorophenyl)-(2-methylazepan-1-yl)methanone
CID 114019994
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
(2-chloro-6-propyl-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 113379665
3-chloro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65369073
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
3,5-dichloro-4-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 82812003
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate?
The IUPAC name of [2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate (CID 94861980) is [2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate.
What is the SMILES notation for [2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate?
The canonical SMILES for [2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate is C[C@@H]1CCCCN1C(=O)c1cc(Cl)c(SC#N)c(Cl)c1.
What is the InChIKey of [2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate?
The InChIKey is OLYNHPGDGDLFMG-SECBINFHSA-N. The full InChI is InChI=1S/C14H14Cl2N2OS/c1-9-4-2-3-5-18(9)14(19)10-6-11(15)13(20-8-17)12(16)7-10/h6-7,9H,2-5H2,1H3/t9-/m1/s1.
What are the key properties of [2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate?
[2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate has a molecular weight of 329.25 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate is sourced from PubChem (CID 94861980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).