N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine

C11H17NS — CID 117032846

IUPACN-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine
SMILESCCNCSc1ccc(C)cc1C
InChIInChI=1S/C11H17NS/c1-4-12-8-13-11-6-5-9(2)7-10(11)3/h5-7,12H,4,8H2,1-3H3
InChIKeyRMGSJELMVZVPQN-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.96
Rot. Bonds4

About N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine

N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine (PubChem CID 117032846) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine
PubChem CID117032846
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC NameN-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine
SMILESCCNCSc1ccc(C)cc1C
InChIInChI=1S/C11H17NS/c1-4-12-8-13-11-6-5-9(2)7-10(11)3/h5-7,12H,4,8H2,1-3H3
InChIKeyRMGSJELMVZVPQN-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine
CID 117032851
acetylene;(2,4-dimethylphenyl)sulfanylmethanamine
CID 142030262
N-[2-(2,4-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
CID 62583912
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)benzene
CID 141285232
3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine
CID 61385958
N-[(2-ethylsulfanyl-5-methylphenyl)methyl]ethanamine
CID 82553373
3-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)propan-1-ol
CID 64807421
1-(2-chloroprop-2-enylsulfanyl)-2,4-dimethylbenzene
CID 130670153
6-(2,4-dimethylphenyl)sulfanyl-N-ethylpyrimidin-4-amine
CID 80883538
methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate
CID 63034318
5-[(2,4-dimethylphenyl)sulfanylmethyl]-N-propylpyridin-2-amine
CID 63484975
1-hydroxysulfanyl-2,4-dimethylbenzene
CID 117033827

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine?
The IUPAC name of N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine (CID 117032846) is N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine.
What is the SMILES notation for N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine?
The canonical SMILES for N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine is CCNCSc1ccc(C)cc1C.
What is the InChIKey of N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine?
The InChIKey is RMGSJELMVZVPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-4-12-8-13-11-6-5-9(2)7-10(11)3/h5-7,12H,4,8H2,1-3H3.
What are the key properties of N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine?
N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine has a molecular weight of 195.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine is sourced from PubChem (CID 117032846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).