N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline

C17H27N3S — CID 136757017

IUPACN-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline
SMILESCCC1(C)CCS/C(=N\CCCN(C)c2ccccc2)N1
InChIInChI=1S/C17H27N3S/c1-4-17(2)11-14-21-16(19-17)18-12-8-13-20(3)15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-14H2,1-3H3,(H,18,19)
InChIKeyLERUNHYFJOYCQB-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.76
Rot. Bonds6

About N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline

N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline (PubChem CID 136757017) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline.

Molecular Properties

Compound NameN-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline
PubChem CID136757017
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC NameN-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline
SMILESCCC1(C)CCS/C(=N\CCCN(C)c2ccccc2)N1
InChIInChI=1S/C17H27N3S/c1-4-17(2)11-14-21-16(19-17)18-12-8-13-20(3)15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-14H2,1-3H3,(H,18,19)
InChIKeyLERUNHYFJOYCQB-UHFFFAOYSA-N
XLogP3.76
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline?
The IUPAC name of N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline (CID 136757017) is N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline.
What is the SMILES notation for N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline?
The canonical SMILES for N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline is CCC1(C)CCS/C(=N\CCCN(C)c2ccccc2)N1.
What is the InChIKey of N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline?
The InChIKey is LERUNHYFJOYCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-4-17(2)11-14-21-16(19-17)18-12-8-13-20(3)15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-14H2,1-3H3,(H,18,19).
What are the key properties of N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline?
N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline has a molecular weight of 305.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]propyl]-N-methylaniline is sourced from PubChem (CID 136757017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).