tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate

C17H30N2O4S — CID 23240706

IUPACtert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate
SMILESCSC(=NC(=O)OC(C)(C)C)N(CC=C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4S/c1-12(2)10-11-19(15(21)23-17(6,7)8)13(24-9)18-14(20)22-16(3,4)5/h10H,11H2,1-9H3
InChIKeyKBZWNVIHJSWMOF-UHFFFAOYSA-N
MW358.50 g/mol
LogP4.84
Rot. Bonds2

About tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate

tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate (PubChem CID 23240706) has the molecular formula C17H30N2O4S and a molecular weight of 358.50 g/mol. Its IUPAC name is tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate
PubChem CID23240706
Molecular FormulaC17H30N2O4S
Molecular Weight358.50 g/mol
Exact Mass358.19
IUPAC Nametert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate
SMILESCSC(=NC(=O)OC(C)(C)C)N(CC=C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4S/c1-12(2)10-11-19(15(21)23-17(6,7)8)13(24-9)18-14(20)22-16(3,4)5/h10H,11H2,1-9H3
InChIKeyKBZWNVIHJSWMOF-UHFFFAOYSA-N
XLogP4.84
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate
CID 91003873
2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid
CID 19066898
tert-butyl N-[(E)-but-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11777975
tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10947006
tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
CID 11034862
tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate
CID 162769150
tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate
CID 23231028
tert-butyl N-(1-aminopropan-2-ylidene)carbamate
CID 154034661
tert-butyl N-ethyl-N-[1-(2-methylprop-2-enylideneamino)ethenyl]carbamate
CID 123584320
tert-butyl N-(5,5-dimethylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11609526
tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11824372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate (CID 23240706) is tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate is CSC(=NC(=O)OC(C)(C)C)N(CC=C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate?
The InChIKey is KBZWNVIHJSWMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4S/c1-12(2)10-11-19(15(21)23-17(6,7)8)13(24-9)18-14(20)22-16(3,4)5/h10H,11H2,1-9H3.
What are the key properties of tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate?
tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate has a molecular weight of 358.50 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate is sourced from PubChem (CID 23240706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).