N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide

C16H21BrN4O2S — CID 135903895

IUPACN-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide
SMILESBr.CC1CCCCC1/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1
InChIInChI=1S/C16H20N4O2S.BrH/c1-11-5-2-3-8-14(11)17-16-19-18-15(10-23-16)12-6-4-7-13(9-12)20(21)22;/h4,6-7,9,11,14H,2-3,5,8,10H2,1H3,(H,17,19);1H
InChIKeyAWPUNAWGGMDYTI-UHFFFAOYSA-N
MW413.34 g/mol
LogP4.15
Rot. Bonds3

About N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide

N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide (PubChem CID 135903895) has the molecular formula C16H21BrN4O2S and a molecular weight of 413.34 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide
PubChem CID135903895
Molecular FormulaC16H21BrN4O2S
Molecular Weight413.34 g/mol
Exact Mass412.06
IUPAC NameN-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide
SMILESBr.CC1CCCCC1/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1
InChIInChI=1S/C16H20N4O2S.BrH/c1-11-5-2-3-8-14(11)17-16-19-18-15(10-23-16)12-6-4-7-13(9-12)20(21)22;/h4,6-7,9,11,14H,2-3,5,8,10H2,1H3,(H,17,19);1H
InChIKeyAWPUNAWGGMDYTI-UHFFFAOYSA-N
XLogP4.15
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135849387
N-cyclohexyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide
CID 135840820
5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135516241
3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 16682277
2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol
CID 135595655
3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136672
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898828
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole
CID 135218133
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide?
The IUPAC name of N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide (CID 135903895) is N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide.
What is the SMILES notation for N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide?
The canonical SMILES for N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide is Br.CC1CCCCC1/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1.
What is the InChIKey of N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide?
The InChIKey is AWPUNAWGGMDYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S.BrH/c1-11-5-2-3-8-14(11)17-16-19-18-15(10-23-16)12-6-4-7-13(9-12)20(21)22;/h4,6-7,9,11,14H,2-3,5,8,10H2,1H3,(H,17,19);1H.
What are the key properties of N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide?
N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide has a molecular weight of 413.34 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide is sourced from PubChem (CID 135903895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).