benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate

C15H23N3O2S — CID 167193874

IUPACbenzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate
SMILESCN(C)SN1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H23N3O2S/c1-17(2)21-18-10-8-14(9-11-18)16-15(19)20-12-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,16,19)
InChIKeyCAVBHCFUNQFFOO-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.50
Rot. Bonds5

About benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate

benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate (PubChem CID 167193874) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate
PubChem CID167193874
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Namebenzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate
SMILESCN(C)SN1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H23N3O2S/c1-17(2)21-18-10-8-14(9-11-18)16-15(19)20-12-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,16,19)
InChIKeyCAVBHCFUNQFFOO-UHFFFAOYSA-N
XLogP2.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl N-[4-[(dimethylamino)methyl]-4-hydroxycyclohexyl]carbamate
CID 134282830
2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 66563958
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-(2-aminospiro[2.5]octan-6-yl)carbamate
CID 130138434

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate (CID 167193874) is benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate is CN(C)SN1CCC(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate?
The InChIKey is CAVBHCFUNQFFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-17(2)21-18-10-8-14(9-11-18)16-15(19)20-12-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,16,19).
What are the key properties of benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate?
benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate has a molecular weight of 309.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(dimethylaminosulfanyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 167193874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).