tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate

C14H20N2O3S — CID 2219793

IUPACtert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate
SMILESCc1ccc(SCC(=O)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H20N2O3S/c1-10-5-7-11(8-6-10)20-9-12(17)15-16-13(18)19-14(2,3)4/h5-8H,9H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyNDWUGSVLFFITPR-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate

tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate (PubChem CID 2219793) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate
PubChem CID2219793
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nametert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate
SMILESCc1ccc(SCC(=O)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H20N2O3S/c1-10-5-7-11(8-6-10)20-9-12(17)15-16-13(18)19-14(2,3)4/h5-8H,9H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyNDWUGSVLFFITPR-UHFFFAOYSA-N
XLogP2.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-2-(4-methylphenyl)sulfanylacetohydrazide
CID 17394299
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate
CID 58181285
3-(4-methylphenoxy)-N'-[2-(4-methylphenyl)sulfanylacetyl]propanehydrazide
CID 18273997
methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate
CID 43431443
N-(2-amino-2-methylpropyl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 119625677
2-benzylsulfanyl-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 9418190
N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-methylbenzohydrazide
CID 7479562
3,5-dimethoxy-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 26616798
N-carbamoyl-2-(4-methylphenyl)sulfanylacetamide
CID 8752877
2-(3,4-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 18277843
3,5-difluoro-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 24642949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate (CID 2219793) is tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate is Cc1ccc(SCC(=O)NNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate?
The InChIKey is NDWUGSVLFFITPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-5-7-11(8-6-10)20-9-12(17)15-16-13(18)19-14(2,3)4/h5-8H,9H2,1-4H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate?
tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate has a molecular weight of 296.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate is sourced from PubChem (CID 2219793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).