tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate

C16H22N4O2S — CID 89182986

IUPACtert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2SC#N)C1
InChIInChI=1S/C16H22N4O2S/c1-16(2,3)22-15(21)19-12-5-4-8-20(10-12)13-6-7-18-9-14(13)23-11-17/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyRLYWMOLMJDSSGW-LBPRGKRZSA-N
MW334.45 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate (PubChem CID 89182986) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate
PubChem CID89182986
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Nametert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2SC#N)C1
InChIInChI=1S/C16H22N4O2S/c1-16(2,3)22-15(21)19-12-5-4-8-20(10-12)13-6-7-18-9-14(13)23-11-17/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyRLYWMOLMJDSSGW-LBPRGKRZSA-N
XLogP3.15
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
CID 167592653
tert-butyl N-[1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate
CID 77473382
tert-butyl N-[1-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)azepan-3-yl]carbamate
CID 123942121
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87669835
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate;ethane
CID 143755854
tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate
CID 161299292
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate (CID 89182986) is tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2SC#N)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate?
The InChIKey is RLYWMOLMJDSSGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-16(2,3)22-15(21)19-12-5-4-8-20(10-12)13-6-7-18-9-14(13)23-11-17/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate has a molecular weight of 334.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 89182986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).