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

C8H16ClN3OS — CID 170909331

IUPAC5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride
SMILESCl.[H]/N=C1\SCN(C(C)(C)C)C(=O)N1C
InChIInChI=1S/C8H15N3OS.ClH/c1-8(2,3)11-5-13-6(9)10(4)7(11)12;/h9H,5H2,1-4H3;1H/b9-6-;
InChIKeyDZWQTLOPLVJYST-BORNJIKYSA-N
MW237.76 g/mol
LogP2.20
Rot. Bonds

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

5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride (PubChem CID 170909331) has the molecular formula C8H16ClN3OS and a molecular weight of 237.76 g/mol. Its IUPAC name is 5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride.

Molecular Properties

Compound Name5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride
PubChem CID170909331
Molecular FormulaC8H16ClN3OS
Molecular Weight237.76 g/mol
Exact Mass237.07
IUPAC Name5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride
SMILESCl.[H]/N=C1\SCN(C(C)(C)C)C(=O)N1C
InChIInChI=1S/C8H15N3OS.ClH/c1-8(2,3)11-5-13-6(9)10(4)7(11)12;/h9H,5H2,1-4H3;1H/b9-6-;
InChIKeyDZWQTLOPLVJYST-BORNJIKYSA-N
XLogP2.20
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.76
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride?
The IUPAC name of 5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride (CID 170909331) is 5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride.
What is the SMILES notation for 5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride?
The canonical SMILES for 5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride is Cl.[H]/N=C1\SCN(C(C)(C)C)C(=O)N1C.
What is the InChIKey of 5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride?
The InChIKey is DZWQTLOPLVJYST-BORNJIKYSA-N. The full InChI is InChI=1S/C8H15N3OS.ClH/c1-8(2,3)11-5-13-6(9)10(4)7(11)12;/h9H,5H2,1-4H3;1H/b9-6-;.
What are the key properties of 5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride?
5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride has a molecular weight of 237.76 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride is sourced from PubChem (CID 170909331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).