tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate

C17H23N5O4S — CID 170836296

IUPACtert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=S)n1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H23N5O4S/c1-6-10(2)14(18-16(23)26-17(3,4)5)15(27)21-13-9-11(22(24)25)7-8-12(13)19-20-21/h7-10,14H,6H2,1-5H3,(H,18,23)
InChIKeyCTGWOSCDHSRKIX-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate

tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate (PubChem CID 170836296) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
PubChem CID170836296
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Nametert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=S)n1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H23N5O4S/c1-6-10(2)14(18-16(23)26-17(3,4)5)15(27)21-13-9-11(22(24)25)7-8-12(13)19-20-21/h7-10,14H,6H2,1-5H3,(H,18,23)
InChIKeyCTGWOSCDHSRKIX-UHFFFAOYSA-N
XLogP3.45
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
CID 10789764
tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate
CID 56845534
methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
CID 10565708
tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate
CID 99793865
6-nitro-1-propan-2-yloxybenzotriazole
CID 155766313
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742
tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate
CID 132541320
ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175541003
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
CID 151813326
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate (CID 170836296) is tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=S)n1nnc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate?
The InChIKey is CTGWOSCDHSRKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-6-10(2)14(18-16(23)26-17(3,4)5)15(27)21-13-9-11(22(24)25)7-8-12(13)19-20-21/h7-10,14H,6H2,1-5H3,(H,18,23).
What are the key properties of tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate has a molecular weight of 393.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate is sourced from PubChem (CID 170836296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).