N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine

C13H21NS — CID 117032895

IUPACN-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine
SMILESCc1cc(C)c(SCNC(C)C)c(C)c1
InChIInChI=1S/C13H21NS/c1-9(2)14-8-15-13-11(4)6-10(3)7-12(13)5/h6-7,9,14H,8H2,1-5H3
InChIKeyRKWBWZJUVZGPSJ-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.66
Rot. Bonds4

About N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine

N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine (PubChem CID 117032895) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine
PubChem CID117032895
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine
SMILESCc1cc(C)c(SCNC(C)C)c(C)c1
InChIInChI=1S/C13H21NS/c1-9(2)14-8-15-13-11(4)6-10(3)7-12(13)5/h6-7,9,14H,8H2,1-5H3
InChIKeyRKWBWZJUVZGPSJ-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882957
2-N-Methylamino-1-(4-methylthiophenyl)butane
CID 44613575
(2R)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine
CID 44593077
(2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine
CID 44593078
3-[(2,6-Dimethylphenyl)thio]-2-methylpropan-1-amine
CID 9990679
(2R)-N-methyl-1-(4-methylsulfanylphenyl)propan-2-amine
CID 57466362
5-Methyl-2-(methylthio)benzeneethanamine
CID 82264920
N-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfanylmethanimidoyl chloride
CID 134917334
3-(2,4-Dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-2-amine
CID 61648124
2-(2,4-Dimethylphenyl)sulfanyl-1,1,1-trifluoropentan-3-amine
CID 61648125
2-(2,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62583717
N-[2-(2,4-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
CID 62583912

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine?
The IUPAC name of N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine (CID 117032895) is N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine.
What is the SMILES notation for N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine?
The canonical SMILES for N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine is Cc1cc(C)c(SCNC(C)C)c(C)c1.
What is the InChIKey of N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine?
The InChIKey is RKWBWZJUVZGPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-9(2)14-8-15-13-11(4)6-10(3)7-12(13)5/h6-7,9,14H,8H2,1-5H3.
What are the key properties of N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine?
N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine has a molecular weight of 223.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,6-trimethylphenyl)sulfanylmethyl]propan-2-amine is sourced from PubChem (CID 117032895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).