(4-ethylphenyl)-(methylamino)methanethiol

C10H15NS — CID 116954449

IUPAC(4-ethylphenyl)-(methylamino)methanethiol
SMILESCCc1ccc(C(S)NC)cc1
InChIInChI=1S/C10H15NS/c1-3-8-4-6-9(7-5-8)10(12)11-2/h4-7,10-12H,3H2,1-2H3
InChIKeyORFLZBKBRJZGDR-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.40
Rot. Bonds3

About (4-ethylphenyl)-(methylamino)methanethiol

(4-ethylphenyl)-(methylamino)methanethiol (PubChem CID 116954449) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is (4-ethylphenyl)-(methylamino)methanethiol.

Molecular Properties

Compound Name(4-ethylphenyl)-(methylamino)methanethiol
PubChem CID116954449
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name(4-ethylphenyl)-(methylamino)methanethiol
SMILESCCc1ccc(C(S)NC)cc1
InChIInChI=1S/C10H15NS/c1-3-8-4-6-9(7-5-8)10(12)11-2/h4-7,10-12H,3H2,1-2H3
InChIKeyORFLZBKBRJZGDR-UHFFFAOYSA-N
XLogP2.40
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine
CID 43484643
1-(4-ethylphenyl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66478211
2-chloro-1-(4-ethylphenyl)-N-methylethanamine
CID 116952559
1-(4-ethylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948027
1-(4-ethylphenyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine
CID 43480542
3-(4-ethylphenyl)-1-fluoro-N-methylbutan-2-amine
CID 134316625
1-(4-ethylphenyl)-N-methyl-1-pyridin-4-ylmethanamine
CID 43484668
1-(4-ethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
CID 103309571
1-(4-ethylphenyl)-N,5-dimethylhexan-1-amine
CID 83161767
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
1,4-diethylbenzene;oxoalumane
CID 174317758

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-(methylamino)methanethiol?
The IUPAC name of (4-ethylphenyl)-(methylamino)methanethiol (CID 116954449) is (4-ethylphenyl)-(methylamino)methanethiol.
What is the SMILES notation for (4-ethylphenyl)-(methylamino)methanethiol?
The canonical SMILES for (4-ethylphenyl)-(methylamino)methanethiol is CCc1ccc(C(S)NC)cc1.
What is the InChIKey of (4-ethylphenyl)-(methylamino)methanethiol?
The InChIKey is ORFLZBKBRJZGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-3-8-4-6-9(7-5-8)10(12)11-2/h4-7,10-12H,3H2,1-2H3.
What are the key properties of (4-ethylphenyl)-(methylamino)methanethiol?
(4-ethylphenyl)-(methylamino)methanethiol has a molecular weight of 181.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-(methylamino)methanethiol is sourced from PubChem (CID 116954449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).