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

C9H18ClN3OS — CID 170909343

IUPAC5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride
SMILESCl.[H]/N=C1\SCN(C(C)(C)C)C(=O)N1CC
InChIInChI=1S/C9H17N3OS.ClH/c1-5-11-7(10)14-6-12(8(11)13)9(2,3)4;/h10H,5-6H2,1-4H3;1H/b10-7-;
InChIKeyAKYBDDIXQZBWRY-VEZAGKLZSA-N
MW251.78 g/mol
LogP2.59
Rot. Bonds1

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

5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride (PubChem CID 170909343) has the molecular formula C9H18ClN3OS and a molecular weight of 251.78 g/mol. Its IUPAC name is 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride.

Molecular Properties

Compound Name5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride
PubChem CID170909343
Molecular FormulaC9H18ClN3OS
Molecular Weight251.78 g/mol
Exact Mass251.09
IUPAC Name5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride
SMILESCl.[H]/N=C1\SCN(C(C)(C)C)C(=O)N1CC
InChIInChI=1S/C9H17N3OS.ClH/c1-5-11-7(10)14-6-12(8(11)13)9(2,3)4;/h10H,5-6H2,1-4H3;1H/b10-7-;
InChIKeyAKYBDDIXQZBWRY-VEZAGKLZSA-N
XLogP2.59
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 52.59
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

5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one
CID 170909344
3-ethyl-2-imino-5-propan-2-yl-1,3,5-thiadiazinan-4-one
CID 170909340
5-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one
CID 170909364
2-imino-3-methyl-5-propyl-1,3,5-thiadiazinan-4-one
CID 170909334
5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride
CID 170909376
1,5-ditert-butyl-1,3,5-triazinan-2-one
CID 15121486
5-ethenylidene-1-ethyl-3-propan-2-ylimidazolidine-2,4-dione
CID 162700876
3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 1374508
1,3-ditert-butyl-1,3-diazepan-2-one
CID 59066323
1-tert-butyl-3-(2-hydroxyethyl)imidazolidin-2-one
CID 84770128
1-tert-butyl-3-ethyl-2-oxoimidazolidine-4-carboxylic acid
CID 68720122
1-tert-butyl-3-(3-ethyl-4-methyl-1,2-thiazol-5-yl)-5-propan-2-yl-1,3,5-triazinan-2-one
CID 21323952

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride?
The IUPAC name of 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride (CID 170909343) is 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride.
What is the SMILES notation for 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride?
The canonical SMILES for 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride is Cl.[H]/N=C1\SCN(C(C)(C)C)C(=O)N1CC.
What is the InChIKey of 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride?
The InChIKey is AKYBDDIXQZBWRY-VEZAGKLZSA-N. The full InChI is InChI=1S/C9H17N3OS.ClH/c1-5-11-7(10)14-6-12(8(11)13)9(2,3)4;/h10H,5-6H2,1-4H3;1H/b10-7-;.
What are the key properties of 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride?
5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride has a molecular weight of 251.78 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one;hydrochloride is sourced from PubChem (CID 170909343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).