benzyl N-(thian-3-ylmethyl)carbamate

C14H19NO2S — CID 130813410

IUPACbenzyl N-(thian-3-ylmethyl)carbamate
SMILESO=C(NCC1CCCSC1)OCc1ccccc1
InChIInChI=1S/C14H19NO2S/c16-14(15-9-13-7-4-8-18-11-13)17-10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,15,16)
InChIKeyIJTYFNYYXVZKPV-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.06
Rot. Bonds4

About benzyl N-(thian-3-ylmethyl)carbamate

benzyl N-(thian-3-ylmethyl)carbamate (PubChem CID 130813410) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is benzyl N-(thian-3-ylmethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(thian-3-ylmethyl)carbamate
PubChem CID130813410
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namebenzyl N-(thian-3-ylmethyl)carbamate
SMILESO=C(NCC1CCCSC1)OCc1ccccc1
InChIInChI=1S/C14H19NO2S/c16-14(15-9-13-7-4-8-18-11-13)17-10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,15,16)
InChIKeyIJTYFNYYXVZKPV-UHFFFAOYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 53419264
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557
benzyl N-[(3-methylcyclohexyl)methyl]carbamate
CID 130157820
benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
CID 71243330
2-phenylethyl N-(cyclopentylmethyl)carbamate
CID 57081280
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
benzyl N-[[(1R,3S)-3-hydroxycyclopentyl]methyl]carbamate
CID 124634239
phenyl N-(thiolan-3-ylmethyl)carbamate
CID 107298409
benzyl N-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]carbamate
CID 171936884
benzyl N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]carbamate
CID 96553888

Frequently Asked Questions

What is the IUPAC name of benzyl N-(thian-3-ylmethyl)carbamate?
The IUPAC name of benzyl N-(thian-3-ylmethyl)carbamate (CID 130813410) is benzyl N-(thian-3-ylmethyl)carbamate.
What is the SMILES notation for benzyl N-(thian-3-ylmethyl)carbamate?
The canonical SMILES for benzyl N-(thian-3-ylmethyl)carbamate is O=C(NCC1CCCSC1)OCc1ccccc1.
What is the InChIKey of benzyl N-(thian-3-ylmethyl)carbamate?
The InChIKey is IJTYFNYYXVZKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-14(15-9-13-7-4-8-18-11-13)17-10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,15,16).
What are the key properties of benzyl N-(thian-3-ylmethyl)carbamate?
benzyl N-(thian-3-ylmethyl)carbamate has a molecular weight of 265.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(thian-3-ylmethyl)carbamate is sourced from PubChem (CID 130813410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).