4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine

C12H20N4S — CID 136948900

IUPAC4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine
SMILESCC1CS/C(=N\CCCn2cccn2)NC1C
InChIInChI=1S/C12H20N4S/c1-10-9-17-12(15-11(10)2)13-5-3-7-16-8-4-6-14-16/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,13,15)
InChIKeyRQFORNUCRDLHCN-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.99
Rot. Bonds4

About 4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine

4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine (PubChem CID 136948900) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine
PubChem CID136948900
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine
SMILESCC1CS/C(=N\CCCn2cccn2)NC1C
InChIInChI=1S/C12H20N4S/c1-10-9-17-12(15-11(10)2)13-5-3-7-16-8-4-6-14-16/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,13,15)
InChIKeyRQFORNUCRDLHCN-UHFFFAOYSA-N
XLogP1.99
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazinan-2-imine
CID 136948806
4-propan-2-yl-N-(2-pyrazol-1-ylethyl)-1,3-thiazinan-2-imine
CID 136848122
4,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazinan-2-imine
CID 137002762
N-(5-methoxypentyl)-4,5-dimethyl-1,3-thiazinan-2-imine
CID 136857894
4-ethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine
CID 136824831
4,5-dimethyl-N-[3-(2-methylpropoxy)propyl]-1,3-thiazinan-2-imine
CID 136765003
N-(2-ethylbutyl)-4,5-dimethyl-1,3-thiazinan-2-imine
CID 136960712
N-(2,2-difluoropropyl)-4,5-dimethyl-1,3-thiazinan-2-imine
CID 164654580
4,5-dimethyl-N-(2-phenylpropyl)-1,3-thiazinan-2-imine
CID 136948902
N-[(2-ethyloxolan-3-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine
CID 137004943
3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea
CID 137002781
4-methyl-N-(3-pyrazol-1-ylpropyl)cyclohexan-1-amine
CID 115651935

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine?
The IUPAC name of 4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine (CID 136948900) is 4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine.
What is the SMILES notation for 4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine?
The canonical SMILES for 4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine is CC1CS/C(=N\CCCn2cccn2)NC1C.
What is the InChIKey of 4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine?
The InChIKey is RQFORNUCRDLHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-10-9-17-12(15-11(10)2)13-5-3-7-16-8-4-6-14-16/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,13,15).
What are the key properties of 4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine?
4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine has a molecular weight of 252.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-(3-pyrazol-1-ylpropyl)-1,3-thiazinan-2-imine is sourced from PubChem (CID 136948900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).