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

C13H25N3O4S — CID 57211692

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCS)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4S/c1-12(2,3)19-10(17)15-9(14-7-8-21)16-11(18)20-13(4,5)6/h21H,7-8H2,1-6H3,(H2,14,15,16,17,18)
InChIKeyJJYLIFYLXOAQEJ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.32
Rot. Bonds2

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

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate (PubChem CID 57211692) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
PubChem CID57211692
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCS)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4S/c1-12(2,3)19-10(17)15-9(14-7-8-21)16-11(18)20-13(4,5)6/h21H,7-8H2,1-6H3,(H2,14,15,16,17,18)
InChIKeyJJYLIFYLXOAQEJ-UHFFFAOYSA-N
XLogP2.32
TPSA89.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102
4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid
CID 57040909
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 121313413
tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate
CID 155326284
tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate
CID 135325014
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361
tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 158533463
tert-butyl N-[N'-[5-amino-6-(dimethylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 137464968
ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetate
CID 10813761
(2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 157408081
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate (CID 57211692) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate?
The InChIKey is JJYLIFYLXOAQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-12(2,3)19-10(17)15-9(14-7-8-21)16-11(18)20-13(4,5)6/h21H,7-8H2,1-6H3,(H2,14,15,16,17,18).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate has a molecular weight of 319.43 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate is sourced from PubChem (CID 57211692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).