5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H23N3OS — CID 135849387

IUPAC5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1cccc(C2=NN/C(=N/[C@H]3CCCC[C@@H]3C)SC2)c1
InChIInChI=1S/C17H23N3OS/c1-12-6-3-4-9-15(12)18-17-20-19-16(11-22-17)13-7-5-8-14(10-13)21-2/h5,7-8,10,12,15H,3-4,6,9,11H2,1-2H3,(H,18,20)/t12-,15-/m0/s1
InChIKeyHQCXAZBZZBSXHM-WFASDCNBSA-N
MW317.46 g/mol
LogP3.67
Rot. Bonds3

About 5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135849387) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135849387
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1cccc(C2=NN/C(=N/[C@H]3CCCC[C@@H]3C)SC2)c1
InChIInChI=1S/C17H23N3OS/c1-12-6-3-4-9-15(12)18-17-20-19-16(11-22-17)13-7-5-8-14(10-13)21-2/h5,7-8,10,12,15H,3-4,6,9,11H2,1-2H3,(H,18,20)/t12-,15-/m0/s1
InChIKeyHQCXAZBZZBSXHM-WFASDCNBSA-N
XLogP3.67
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylcyclohexyl)-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide
CID 135903895
5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135516241
[4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 135875191
N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898828
2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(2-methylcyclohexyl)acetamide
CID 16878951
N-cyclohexyl-3-(3-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-amine
CID 59619027
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
3-(3-methoxyphenyl)-4-phenyl-1,5-dihydro-1,2,4-triazole
CID 142678376
3-(3-methoxyphenyl)-4-methylbicyclo[3.2.1]oct-2-ene
CID 173469568
3-ethyl-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 35136435
4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole
CID 19587192

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135849387) is 5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1cccc(C2=NN/C(=N/[C@H]3CCCC[C@@H]3C)SC2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is HQCXAZBZZBSXHM-WFASDCNBSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-12-6-3-4-9-15(12)18-17-20-19-16(11-22-17)13-7-5-8-14(10-13)21-2/h5,7-8,10,12,15H,3-4,6,9,11H2,1-2H3,(H,18,20)/t12-,15-/m0/s1.
What are the key properties of 5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 317.46 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135849387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).