5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C13H16ClN3OS — CID 135672718

IUPAC5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOC[C@@H](C)/N=C1/NN=C(c2ccc(Cl)cc2)CS1
InChIInChI=1S/C13H16ClN3OS/c1-9(7-18-2)15-13-17-16-12(8-19-13)10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyMWESGUVXPZJMKF-SECBINFHSA-N
MW297.81 g/mol
LogP2.77
Rot. Bonds4

About 5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135672718) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672718
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOC[C@@H](C)/N=C1/NN=C(c2ccc(Cl)cc2)CS1
InChIInChI=1S/C13H16ClN3OS/c1-9(7-18-2)15-13-17-16-12(8-19-13)10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyMWESGUVXPZJMKF-SECBINFHSA-N
XLogP2.77
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.77
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

5-(3,4-difluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672696
N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135774929
5-(4-chlorophenyl)-N-cyclopentyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135529253
N-[4-[2-(4-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135672849
N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135441002
5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135556764
5-(4-methyl-3-nitrophenyl)-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135692315
N-[(4-methoxyphenyl)methyl]-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135454497
5-(2,4-dichlorophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135800629
N-(4-chlorophenyl)-5-(2,5-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672847
5-(2,4-dichlorophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
CID 135800628
N-[4-(2-propylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135673041

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135672718) is 5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is COC[C@@H](C)/N=C1/NN=C(c2ccc(Cl)cc2)CS1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is MWESGUVXPZJMKF-SECBINFHSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-9(7-18-2)15-13-17-16-12(8-19-13)10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,17)/t9-/m1/s1.
What are the key properties of 5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 297.81 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(2R)-1-methoxypropan-2-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135672718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).