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

C13H25N3OS — CID 136987649

IUPAC3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C1/NC(C)(CC)CCS1
InChIInChI=1S/C13H25N3OS/c1-4-8-14-11(17)6-9-15-12-16-13(3,5-2)7-10-18-12/h4-10H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPIDFSPQWICDNDE-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.15
Rot. Bonds6

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

3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide (PubChem CID 136987649) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide
PubChem CID136987649
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C1/NC(C)(CC)CCS1
InChIInChI=1S/C13H25N3OS/c1-4-8-14-11(17)6-9-15-12-16-13(3,5-2)7-10-18-12/h4-10H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPIDFSPQWICDNDE-UHFFFAOYSA-N
XLogP2.15
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide?
The IUPAC name of 3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide (CID 136987649) is 3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide.
What is the SMILES notation for 3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide?
The canonical SMILES for 3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide is CCCNC(=O)CC/N=C1/NC(C)(CC)CCS1.
What is the InChIKey of 3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide?
The InChIKey is PIDFSPQWICDNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-4-8-14-11(17)6-9-15-12-16-13(3,5-2)7-10-18-12/h4-10H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide?
3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide has a molecular weight of 271.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-4-methyl-1,3-thiazinan-2-ylidene)amino]-N-propylpropanamide is sourced from PubChem (CID 136987649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).