N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine

C13H22N4S — CID 136948888

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine
SMILESCCc1nn(C)cc1C/N=C1/NC(C)C(C)CS1
InChIInChI=1S/C13H22N4S/c1-5-12-11(7-17(4)16-12)6-14-13-15-10(3)9(2)8-18-13/h7,9-10H,5-6,8H2,1-4H3,(H,14,15)
InChIKeyAFDDOAUDHZTIIF-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.20
Rot. Bonds3

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine (PubChem CID 136948888) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine
PubChem CID136948888
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine
SMILESCCc1nn(C)cc1C/N=C1/NC(C)C(C)CS1
InChIInChI=1S/C13H22N4S/c1-5-12-11(7-17(4)16-12)6-14-13-15-10(3)9(2)8-18-13/h7,9-10H,5-6,8H2,1-4H3,(H,14,15)
InChIKeyAFDDOAUDHZTIIF-UHFFFAOYSA-N
XLogP2.20
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.20
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

(4S)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-1,3-thiazolidin-2-imine
CID 136949279
4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine
CID 136848400
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethyl-1,3-thiazolidin-2-imine
CID 136923727
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazinan-2-imine
CID 136923730
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(2-methoxyethyl)-1,3-thiazolidin-2-imine
CID 137010918
4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine
CID 136948900
4,5-dimethyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazinan-2-imine
CID 137002752
N-(2-ethylbutyl)-4,5-dimethyl-1,3-thiazinan-2-imine
CID 136960712
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine
CID 136961744
4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazinan-2-imine
CID 136948806
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylthiolan-3-amine
CID 112668397
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylcyclopentan-1-amine
CID 112549510

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine (CID 136948888) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine is CCc1nn(C)cc1C/N=C1/NC(C)C(C)CS1.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine?
The InChIKey is AFDDOAUDHZTIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-5-12-11(7-17(4)16-12)6-14-13-15-10(3)9(2)8-18-13/h7,9-10H,5-6,8H2,1-4H3,(H,14,15).
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine has a molecular weight of 266.41 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine is sourced from PubChem (CID 136948888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).