methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate

C12H22N4O3S — CID 21442058

IUPACmethyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NC(C)(C)C)C(=O)N1CCCCS1
InChIInChI=1S/C12H22N4O3S/c1-12(2,3)14-10(17)16(9(13)19-4)11(18)15-7-5-6-8-20-15/h13H,5-8H2,1-4H3,(H,14,17)/b13-9-
InChIKeyUFTLLEHRQNGYEL-LCYFTJDESA-N
MW302.40 g/mol
LogP2.24
Rot. Bonds

About methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate

methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate (PubChem CID 21442058) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate
PubChem CID21442058
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Namemethyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NC(C)(C)C)C(=O)N1CCCCS1
InChIInChI=1S/C12H22N4O3S/c1-12(2,3)14-10(17)16(9(13)19-4)11(18)15-7-5-6-8-20-15/h13H,5-8H2,1-4H3,(H,14,17)/b13-9-
InChIKeyUFTLLEHRQNGYEL-LCYFTJDESA-N
XLogP2.24
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.24
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate?
The IUPAC name of methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate (CID 21442058) is methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate.
What is the SMILES notation for methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate?
The canonical SMILES for methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate is [H]/N=C(\OC)N(C(=O)NC(C)(C)C)C(=O)N1CCCCS1.
What is the InChIKey of methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate?
The InChIKey is UFTLLEHRQNGYEL-LCYFTJDESA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-12(2,3)14-10(17)16(9(13)19-4)11(18)15-7-5-6-8-20-15/h13H,5-8H2,1-4H3,(H,14,17)/b13-9-.
What are the key properties of methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate?
methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate has a molecular weight of 302.40 g/mol, XLogP of 2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate is sourced from PubChem (CID 21442058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).