tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate

C17H25N5O2S — CID 132541320

IUPACtert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate
SMILESCC(C)[C@@H](CNC(=S)n1nnc2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N5O2S/c1-11(2)13(19-16(23)24-17(3,4)5)10-18-15(25)22-14-9-7-6-8-12(14)20-21-22/h6-9,11,13H,10H2,1-5H3,(H,18,25)(H,19,23)/t13-/m1/s1
InChIKeyGVEDJTRFZNSKGI-CYBMUJFWSA-N
MW363.49 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate (PubChem CID 132541320) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate
PubChem CID132541320
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Nametert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate
SMILESCC(C)[C@@H](CNC(=S)n1nnc2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N5O2S/c1-11(2)13(19-16(23)24-17(3,4)5)10-18-15(25)22-14-9-7-6-8-12(14)20-21-22/h6-9,11,13H,10H2,1-5H3,(H,18,25)(H,19,23)/t13-/m1/s1
InChIKeyGVEDJTRFZNSKGI-CYBMUJFWSA-N
XLogP2.70
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
tert-butyl N-[(2R)-3-methyl-1-[(2-phenylacetyl)amino]butan-2-yl]carbamate
CID 86611436
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate
CID 86956632
tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate
CID 86956665
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
CID 170836296
tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 118797058
tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate
CID 86956613
sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate
CID 23678679
tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate
CID 107247403

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate (CID 132541320) is tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate is CC(C)[C@@H](CNC(=S)n1nnc2ccccc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate?
The InChIKey is GVEDJTRFZNSKGI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-11(2)13(19-16(23)24-17(3,4)5)10-18-15(25)22-14-9-7-6-8-12(14)20-21-22/h6-9,11,13H,10H2,1-5H3,(H,18,25)(H,19,23)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate has a molecular weight of 363.49 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 132541320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).