N-[(2,6-dimethylphenyl)methyl]thian-3-amine

C14H21NS — CID 115897863

IUPACN-[(2,6-dimethylphenyl)methyl]thian-3-amine
SMILESCc1cccc(C)c1CNC1CCCSC1
InChIInChI=1S/C14H21NS/c1-11-5-3-6-12(2)14(11)9-15-13-7-4-8-16-10-13/h3,5-6,13,15H,4,7-10H2,1-2H3
InChIKeyIJWYSBJAUVPFFQ-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.29
Rot. Bonds3

About N-[(2,6-dimethylphenyl)methyl]thian-3-amine

N-[(2,6-dimethylphenyl)methyl]thian-3-amine (PubChem CID 115897863) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-[(2,6-dimethylphenyl)methyl]thian-3-amine.

Molecular Properties

Compound NameN-[(2,6-dimethylphenyl)methyl]thian-3-amine
PubChem CID115897863
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-[(2,6-dimethylphenyl)methyl]thian-3-amine
SMILESCc1cccc(C)c1CNC1CCCSC1
InChIInChI=1S/C14H21NS/c1-11-5-3-6-12(2)14(11)9-15-13-7-4-8-16-10-13/h3,5-6,13,15H,4,7-10H2,1-2H3
InChIKeyIJWYSBJAUVPFFQ-UHFFFAOYSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(thian-3-ylamino)methyl]phenol
CID 115676061
N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
CID 115676145
N-[(2,6-dimethylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103908817
N-[(4-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676008
2-ethoxy-6-[(thian-3-ylamino)methyl]phenol
CID 115676111
N-[[2-(ethoxymethyl)phenyl]methyl]thian-3-amine
CID 62871996
N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide
CID 86787431
N-[(2-methoxy-3-pyridinyl)methyl]thian-3-amine
CID 62870914
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]thian-3-amine
CID 115882106
N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
CID 62880283
N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine
CID 104773477
N-(2,3-dihydro-1H-inden-5-ylmethyl)thian-3-amine
CID 113250129

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethylphenyl)methyl]thian-3-amine?
The IUPAC name of N-[(2,6-dimethylphenyl)methyl]thian-3-amine (CID 115897863) is N-[(2,6-dimethylphenyl)methyl]thian-3-amine.
What is the SMILES notation for N-[(2,6-dimethylphenyl)methyl]thian-3-amine?
The canonical SMILES for N-[(2,6-dimethylphenyl)methyl]thian-3-amine is Cc1cccc(C)c1CNC1CCCSC1.
What is the InChIKey of N-[(2,6-dimethylphenyl)methyl]thian-3-amine?
The InChIKey is IJWYSBJAUVPFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-11-5-3-6-12(2)14(11)9-15-13-7-4-8-16-10-13/h3,5-6,13,15H,4,7-10H2,1-2H3.
What are the key properties of N-[(2,6-dimethylphenyl)methyl]thian-3-amine?
N-[(2,6-dimethylphenyl)methyl]thian-3-amine has a molecular weight of 235.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethylphenyl)methyl]thian-3-amine is sourced from PubChem (CID 115897863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).