benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate

C16H22N2O2S — CID 22592468

IUPACbenzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=S)N1CCCCC1
InChIInChI=1S/C16H22N2O2S/c1-13(15(21)18-10-6-3-7-11-18)17-16(19)20-12-14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H,17,19)
InChIKeyRBHNEJIKYXTPBC-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.11
Rot. Bonds4

About benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate

benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate (PubChem CID 22592468) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate
PubChem CID22592468
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Namebenzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=S)N1CCCCC1
InChIInChI=1S/C16H22N2O2S/c1-13(15(21)18-10-6-3-7-11-18)17-16(19)20-12-14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H,17,19)
InChIKeyRBHNEJIKYXTPBC-UHFFFAOYSA-N
XLogP3.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 67865153
benzyl N-[(2S)-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propan-2-yl]carbamate
CID 18157233
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate?
The IUPAC name of benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate (CID 22592468) is benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate?
The canonical SMILES for benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate is CC(NC(=O)OCc1ccccc1)C(=S)N1CCCCC1.
What is the InChIKey of benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate?
The InChIKey is RBHNEJIKYXTPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-13(15(21)18-10-6-3-7-11-18)17-16(19)20-12-14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H,17,19).
What are the key properties of benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate?
benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate has a molecular weight of 306.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate is sourced from PubChem (CID 22592468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).