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

C11H14ClN3OS — CID 170909376

IUPAC5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride
SMILESCl.[H]/N=C1\SCN(Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C11H13N3OS.ClH/c1-13-10(12)16-8-14(11(13)15)7-9-5-3-2-4-6-9;/h2-6,12H,7-8H2,1H3;1H/b12-10-;
InChIKeyCOTLJICPNZNIJD-BBJSDXRSSA-N
MW271.77 g/mol
LogP2.60
Rot. Bonds2

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

5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride (PubChem CID 170909376) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride.

Molecular Properties

Compound Name5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride
PubChem CID170909376
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride
SMILESCl.[H]/N=C1\SCN(Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C11H13N3OS.ClH/c1-13-10(12)16-8-14(11(13)15)7-9-5-3-2-4-6-9;/h2-6,12H,7-8H2,1H3;1H/b12-10-;
InChIKeyCOTLJICPNZNIJD-BBJSDXRSSA-N
XLogP2.60
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.60
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-benzyl-1,3-thiazolidin-2-imine
CID 15163853
3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 1374508
3-benzyl-2H-1,3-benzothiazole;hydrobromide
CID 173117012
3-benzyl-2H-1,3-benzothiazole
CID 5080554
(5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one
CID 142264437
3-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-imine
CID 170909236
1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
CID 10676220
(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one
CID 142860495
1-benzyl-4-methylpiperazine-2,3-dione;ethane
CID 142485528
1-benzyl-3-(methylamino)imidazolidin-2-one
CID 58645320
(5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 142860541

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride?
The IUPAC name of 5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride (CID 170909376) is 5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride.
What is the SMILES notation for 5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride?
The canonical SMILES for 5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride is Cl.[H]/N=C1\SCN(Cc2ccccc2)C(=O)N1C.
What is the InChIKey of 5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride?
The InChIKey is COTLJICPNZNIJD-BBJSDXRSSA-N. The full InChI is InChI=1S/C11H13N3OS.ClH/c1-13-10(12)16-8-14(11(13)15)7-9-5-3-2-4-6-9;/h2-6,12H,7-8H2,1H3;1H/b12-10-;.
What are the key properties of 5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride?
5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride has a molecular weight of 271.77 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride is sourced from PubChem (CID 170909376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).