ethyl N'-(thiazinane-2-carbonyl)carbamimidate

C8H15N3O2S — CID 21442055

IUPACethyl N'-(thiazinane-2-carbonyl)carbamimidate
SMILESCCO/C(N)=N/C(=O)N1CCCCS1
InChIInChI=1S/C8H15N3O2S/c1-2-13-7(9)10-8(12)11-5-3-4-6-14-11/h2-6H2,1H3,(H2,9,10,12)
InChIKeyCVPSYKVVEFJYJE-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.20
Rot. Bonds1

About ethyl N'-(thiazinane-2-carbonyl)carbamimidate

ethyl N'-(thiazinane-2-carbonyl)carbamimidate (PubChem CID 21442055) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is ethyl N'-(thiazinane-2-carbonyl)carbamimidate.

Molecular Properties

Compound Nameethyl N'-(thiazinane-2-carbonyl)carbamimidate
PubChem CID21442055
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Nameethyl N'-(thiazinane-2-carbonyl)carbamimidate
SMILESCCO/C(N)=N/C(=O)N1CCCCS1
InChIInChI=1S/C8H15N3O2S/c1-2-13-7(9)10-8(12)11-5-3-4-6-14-11/h2-6H2,1H3,(H2,9,10,12)
InChIKeyCVPSYKVVEFJYJE-UHFFFAOYSA-N
XLogP1.20
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl N'-(thiazinane-2-carbonyl)carbamimidate?
The IUPAC name of ethyl N'-(thiazinane-2-carbonyl)carbamimidate (CID 21442055) is ethyl N'-(thiazinane-2-carbonyl)carbamimidate.
What is the SMILES notation for ethyl N'-(thiazinane-2-carbonyl)carbamimidate?
The canonical SMILES for ethyl N'-(thiazinane-2-carbonyl)carbamimidate is CCO/C(N)=N/C(=O)N1CCCCS1.
What is the InChIKey of ethyl N'-(thiazinane-2-carbonyl)carbamimidate?
The InChIKey is CVPSYKVVEFJYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S/c1-2-13-7(9)10-8(12)11-5-3-4-6-14-11/h2-6H2,1H3,(H2,9,10,12).
What are the key properties of ethyl N'-(thiazinane-2-carbonyl)carbamimidate?
ethyl N'-(thiazinane-2-carbonyl)carbamimidate has a molecular weight of 217.29 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(thiazinane-2-carbonyl)carbamimidate is sourced from PubChem (CID 21442055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).