5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

C13H16BrN3S — CID 135672863

IUPAC5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCCC/N=C1/NN=C(c2cccc(Br)c2)CS1
InChIInChI=1S/C13H16BrN3S/c1-2-3-7-15-13-17-16-12(9-18-13)10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9H2,1H3,(H,15,17)
InChIKeyCXJCDJFOTJBCRR-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.65
Rot. Bonds4

About 5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135672863) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672863
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCCC/N=C1/NN=C(c2cccc(Br)c2)CS1
InChIInChI=1S/C13H16BrN3S/c1-2-3-7-15-13-17-16-12(9-18-13)10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9H2,1H3,(H,15,17)
InChIKeyCXJCDJFOTJBCRR-UHFFFAOYSA-N
XLogP3.65
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135794908
N-benzyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135439878
N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135802108
N-[4-[2-(2-methoxyethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]acetamide
CID 135439325
5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673039
N-[(4-methoxyphenyl)methyl]-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135454497
5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673038
5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
CID 139311683
N-[4-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]propanamide
CID 135672885
3-(3-bromophenyl)-2H-1,4-benzothiazine
CID 135080087
5-(2,4-dichlorophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
CID 135800628
1-bromo-3-(4-butylphenyl)benzene
CID 83666147

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135672863) is 5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCCC/N=C1/NN=C(c2cccc(Br)c2)CS1.
What is the InChIKey of 5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is CXJCDJFOTJBCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-2-3-7-15-13-17-16-12(9-18-13)10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9H2,1H3,(H,15,17).
What are the key properties of 5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 326.26 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135672863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).