(2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone

C18H17BrN2OS — CID 5020732

IUPAC(2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCCS/C1=N\Cc1ccccc1
InChIInChI=1S/C18H17BrN2OS/c19-16-9-4-8-15(12-16)17(22)21-10-5-11-23-18(21)20-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2/b20-18-
InChIKeyJWRYQXWAYYVPNA-ZZEZOPTASA-N
MW389.32 g/mol
LogP4.58
Rot. Bonds3

About (2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone

(2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone (PubChem CID 5020732) has the molecular formula C18H17BrN2OS and a molecular weight of 389.32 g/mol. Its IUPAC name is (2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone.

Molecular Properties

Compound Name(2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone
PubChem CID5020732
Molecular FormulaC18H17BrN2OS
Molecular Weight389.32 g/mol
Exact Mass388.02
IUPAC Name(2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCCS/C1=N\Cc1ccccc1
InChIInChI=1S/C18H17BrN2OS/c19-16-9-4-8-15(12-16)17(22)21-10-5-11-23-18(21)20-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2/b20-18-
InChIKeyJWRYQXWAYYVPNA-ZZEZOPTASA-N
XLogP4.58
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone
CID 2123940
(3-bromophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51155277
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
[2-(4-ethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3-methylphenyl)methanone
CID 7948630
4-(3-bromobenzoyl)-N-phenylpiperazine-1-carboxamide
CID 110637812
(3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658298
1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 16549450
(3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
CID 9192932
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
N-[3-[2-(3-bromophenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;hydrochloride
CID 159374778

Frequently Asked Questions

What is the IUPAC name of (2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone?
The IUPAC name of (2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone (CID 5020732) is (2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone.
What is the SMILES notation for (2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone?
The canonical SMILES for (2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone is O=C(c1cccc(Br)c1)N1CCCS/C1=N\Cc1ccccc1.
What is the InChIKey of (2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone?
The InChIKey is JWRYQXWAYYVPNA-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17BrN2OS/c19-16-9-4-8-15(12-16)17(22)21-10-5-11-23-18(21)20-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2/b20-18-.
What are the key properties of (2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone?
(2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone has a molecular weight of 389.32 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylimino-1,3-thiazinan-3-yl)-(3-bromophenyl)methanone is sourced from PubChem (CID 5020732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).