N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine

C13H19NS — CID 103701631

IUPACN-[(2,5-dimethylphenyl)methyl]thiolan-3-amine
SMILESCc1ccc(C)c(CNC2CCSC2)c1
InChIInChI=1S/C13H19NS/c1-10-3-4-11(2)12(7-10)8-14-13-5-6-15-9-13/h3-4,7,13-14H,5-6,8-9H2,1-2H3
InChIKeyKDCRYZNKEBCAGK-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.90
Rot. Bonds3

About N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine

N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine (PubChem CID 103701631) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]thiolan-3-amine
PubChem CID103701631
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-[(2,5-dimethylphenyl)methyl]thiolan-3-amine
SMILESCc1ccc(C)c(CNC2CCSC2)c1
InChIInChI=1S/C13H19NS/c1-10-3-4-11(2)12(7-10)8-14-13-5-6-15-9-13/h3-4,7,13-14H,5-6,8-9H2,1-2H3
InChIKeyKDCRYZNKEBCAGK-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine
CID 106863336
N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine
CID 103845115
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824
N-[(2,5-dimethylphenyl)methyl]-3-methylcyclobutan-1-amine
CID 115671674
N-[(2,5-dimethylphenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 114544212
2-(2,5-dimethylphenyl)-1-(thiolan-3-yl)ethanamine
CID 105101180
3-[(2,5-dimethylphenyl)methylamino]cyclohexan-1-ol
CID 54971817
N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine
CID 103603314
N-[(2,5-dimethylphenyl)methyl]-1-methylpiperidin-3-amine
CID 54971762
N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine
CID 103701518
N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine
CID 103707744
N-[(4-chlorothiophen-3-yl)methyl]thiolan-3-amine
CID 131089862

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine (CID 103701631) is N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine is Cc1ccc(C)c(CNC2CCSC2)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine?
The InChIKey is KDCRYZNKEBCAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10-3-4-11(2)12(7-10)8-14-13-5-6-15-9-13/h3-4,7,13-14H,5-6,8-9H2,1-2H3.
What are the key properties of N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine?
N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine has a molecular weight of 221.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 103701631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).