tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate

C13H25N3O4S — CID 19066802

IUPACtert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate
SMILESCC(C)(C)OC(=O)/N=C(/N)N(CCS)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4S/c1-12(2,3)19-10(17)15-9(14)16(7-8-21)11(18)20-13(4,5)6/h21H,7-8H2,1-6H3,(H2,14,15,17)
InChIKeyFOWMUIFQARXFOI-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate

tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate (PubChem CID 19066802) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate
PubChem CID19066802
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Nametert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate
SMILESCC(C)(C)OC(=O)/N=C(/N)N(CCS)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4S/c1-12(2,3)19-10(17)15-9(14)16(7-8-21)11(18)20-13(4,5)6/h21H,7-8H2,1-6H3,(H2,14,15,17)
InChIKeyFOWMUIFQARXFOI-UHFFFAOYSA-N
XLogP2.40
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl bis-Boc-Guanidine
CID 53718345
[2-(N,N'-di-tert-butyloxycarbonylguanidino)ethyl]thioacetic acid
CID 53984865
tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
CID 57088902
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate
CID 140378320
tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane
CID 142077527
tert-butyl N-butyl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10734125
2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid
CID 19066898
2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate
CID 19066906
tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate
CID 142077528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate?
The IUPAC name of tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate (CID 19066802) is tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate?
The canonical SMILES for tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate is CC(C)(C)OC(=O)/N=C(/N)N(CCS)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate?
The InChIKey is FOWMUIFQARXFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-12(2,3)19-10(17)15-9(14)16(7-8-21)11(18)20-13(4,5)6/h21H,7-8H2,1-6H3,(H2,14,15,17).
What are the key properties of tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate?
tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate has a molecular weight of 319.43 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate is sourced from PubChem (CID 19066802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).