tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate

C12H18N4O4S — CID 59312893

IUPACtert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H18N4O4S/c1-12(2,3)20-11(17)14-6-7-21-9-5-4-8(16(18)19)10(13)15-9/h4-5H,6-7H2,1-3H3,(H2,13,15)(H,14,17)
InChIKeyZBBVPMFZDFTWMI-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.19
Rot. Bonds5

About tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate

tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate (PubChem CID 59312893) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
PubChem CID59312893
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Nametert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H18N4O4S/c1-12(2,3)20-11(17)14-6-7-21-9-5-4-8(16(18)19)10(13)15-9/h4-5H,6-7H2,1-3H3,(H2,13,15)(H,14,17)
InChIKeyZBBVPMFZDFTWMI-UHFFFAOYSA-N
XLogP2.19
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate
CID 148695842
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 79825659
methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136
tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 146021302
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide
CID 159405192
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832499
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79815553
3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
CID 68711250
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine
CID 79016523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate (CID 59312893) is tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSc1ccc([N+](=O)[O-])c(N)n1.
What is the InChIKey of tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate?
The InChIKey is ZBBVPMFZDFTWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-12(2,3)20-11(17)14-6-7-21-9-5-4-8(16(18)19)10(13)15-9/h4-5H,6-7H2,1-3H3,(H2,13,15)(H,14,17).
What are the key properties of tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate?
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate has a molecular weight of 314.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate is sourced from PubChem (CID 59312893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).