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

C19H27N3O3S — CID 135889120

IUPACN-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1cc(C2=NN/C(=N/[C@@H]3CCCC[C@@H]3C)SC2)cc(OC)c1OC
InChIInChI=1S/C19H27N3O3S/c1-12-7-5-6-8-14(12)20-19-22-21-15(11-26-19)13-9-16(23-2)18(25-4)17(10-13)24-3/h9-10,12,14H,5-8,11H2,1-4H3,(H,20,22)/t12-,14+/m0/s1
InChIKeyGCHFNXMRXQKPCQ-GXTWGEPZSA-N
MW377.51 g/mol
LogP3.69
Rot. Bonds5

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

N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135889120) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135889120
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC NameN-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1cc(C2=NN/C(=N/[C@@H]3CCCC[C@@H]3C)SC2)cc(OC)c1OC
InChIInChI=1S/C19H27N3O3S/c1-12-7-5-6-8-14(12)20-19-22-21-15(11-26-19)13-9-16(23-2)18(25-4)17(10-13)24-3/h9-10,12,14H,5-8,11H2,1-4H3,(H,20,22)/t12-,14+/m0/s1
InChIKeyGCHFNXMRXQKPCQ-GXTWGEPZSA-N
XLogP3.69
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135889120) is N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1cc(C2=NN/C(=N/[C@@H]3CCCC[C@@H]3C)SC2)cc(OC)c1OC.
What is the InChIKey of N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is GCHFNXMRXQKPCQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-12-7-5-6-8-14(12)20-19-22-21-15(11-26-19)13-9-16(23-2)18(25-4)17(10-13)24-3/h9-10,12,14H,5-8,11H2,1-4H3,(H,20,22)/t12-,14+/m0/s1.
What are the key properties of N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 377.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-methylcyclohexyl]-5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135889120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).