5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one

C9H17N3OS — CID 170909364

IUPAC5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(CCCC)C(=O)N1CC
InChIInChI=1S/C9H17N3OS/c1-3-5-6-11-7-14-8(10)12(4-2)9(11)13/h10H,3-7H2,1-2H3/b10-8-
InChIKeyXMRWPOQLWKOCDN-NTMALXAHSA-N
MW215.32 g/mol
LogP2.17
Rot. Bonds4

About 5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one

5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one (PubChem CID 170909364) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one
PubChem CID170909364
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(CCCC)C(=O)N1CC
InChIInChI=1S/C9H17N3OS/c1-3-5-6-11-7-14-8(10)12(4-2)9(11)13/h10H,3-7H2,1-2H3/b10-8-
InChIKeyXMRWPOQLWKOCDN-NTMALXAHSA-N
XLogP2.17
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one
CID 170909334
3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one
CID 170909340
5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one
CID 170909344
5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride
CID 170909343
1,3-dibutylimidazolidin-2-one
CID 20887
1,4-dibutylpiperazine-2,5-dione
CID 19902955
1-butyl-2-sulfanylideneimidazolidin-4-one
CID 87861297
1-butyl-3-methylimidazolidine-2,4-dione;ethane
CID 176672470
1,3-dioctylimidazolidin-2-one
CID 19987667
1-butyl-3-propan-2-yl-1,3-diazinan-2-one
CID 21025400
2-(3-butyl-4-methyl-2H-1,3-thiazol-5-yl)ethanol;hydrate
CID 174635774
2-(3-butyl-4-methyl-2H-1,3-thiazol-5-yl)ethanol;hydroiodide
CID 175437358

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one?
The IUPAC name of 5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one (CID 170909364) is 5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one is [H]/N=C1\SCN(CCCC)C(=O)N1CC.
What is the InChIKey of 5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one?
The InChIKey is XMRWPOQLWKOCDN-NTMALXAHSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-3-5-6-11-7-14-8(10)12(4-2)9(11)13/h10H,3-7H2,1-2H3/b10-8-.
What are the key properties of 5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one?
5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one has a molecular weight of 215.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 170909364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).