2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline

C13H19NS — CID 107131111

IUPAC2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline
SMILESCc1ccc(NCC2CCSC2)c(C)c1
InChIInChI=1S/C13H19NS/c1-10-3-4-13(11(2)7-10)14-8-12-5-6-15-9-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3
InChIKeyVKGFLASPWJQBSL-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.47
Rot. Bonds3

About 2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline

2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107131111) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline
PubChem CID107131111
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline
SMILESCc1ccc(NCC2CCSC2)c(C)c1
InChIInChI=1S/C13H19NS/c1-10-3-4-13(11(2)7-10)14-8-12-5-6-15-9-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3
InChIKeyVKGFLASPWJQBSL-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107131146
1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107131699
2,4-dimethyl-N-(oxolan-3-ylmethyl)aniline
CID 43189804
2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline
CID 107131555
1-(thiolan-3-yl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 107166073
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911
3-methyl-4-(propylamino)-N-(thiolan-3-ylmethyl)benzamide
CID 107298173
5-methyl-2-[1-(thiolan-3-ylmethylamino)ethyl]phenol
CID 107295152
1-(3-methylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295474
2-chloro-6-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107132202
2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline
CID 107131572

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline (CID 107131111) is 2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline is Cc1ccc(NCC2CCSC2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is VKGFLASPWJQBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10-3-4-13(11(2)7-10)14-8-12-5-6-15-9-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3.
What are the key properties of 2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline?
2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 221.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107131111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).