[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol

C13H21NS — CID 115228428

IUPAC[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol
SMILESCc1cc(C)c(CCN(C)CS)cc1C
InChIInChI=1S/C13H21NS/c1-10-7-12(3)13(8-11(10)2)5-6-14(4)9-15/h7-8,15H,5-6,9H2,1-4H3
InChIKeyRBRFMIJWRPIWCT-UHFFFAOYSA-N
MW223.38 g/mol
LogP2.97
Rot. Bonds4

About [methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol

[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol (PubChem CID 115228428) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is [methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol.

Molecular Properties

Compound Name[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol
PubChem CID115228428
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol
SMILESCc1cc(C)c(CCN(C)CS)cc1C
InChIInChI=1S/C13H21NS/c1-10-7-12(3)13(8-11(10)2)5-6-14(4)9-15/h7-8,15H,5-6,9H2,1-4H3
InChIKeyRBRFMIJWRPIWCT-UHFFFAOYSA-N
XLogP2.97
TPSA3.24 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 ≤ 52.97
H-Bond Donors ≤ 51
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

[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol
CID 115228360
[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol
CID 115228412
N,N'-dimethyl-N'-[2-(2,4,5-trimethylphenyl)ethyl]methanediamine
CID 115227354
2-[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]acetaldehyde
CID 115223399
2-[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]acetonitrile
CID 115131382
[methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol
CID 115228441
2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol
CID 115224385
N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-2-(2,4,5-trimethylphenyl)ethanamine
CID 115244399
2-[[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methyl]butanenitrile
CID 115254132
4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenol
CID 71290543
4-N-methyl-4-N-[2-(2,4,5-trimethylphenyl)ethyl]benzene-1,4-diamine
CID 117041329
3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea
CID 115193053

Frequently Asked Questions

What is the IUPAC name of [methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol?
The IUPAC name of [methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol (CID 115228428) is [methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol.
What is the SMILES notation for [methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol?
The canonical SMILES for [methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol is Cc1cc(C)c(CCN(C)CS)cc1C.
What is the InChIKey of [methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol?
The InChIKey is RBRFMIJWRPIWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10-7-12(3)13(8-11(10)2)5-6-14(4)9-15/h7-8,15H,5-6,9H2,1-4H3.
What are the key properties of [methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol?
[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol has a molecular weight of 223.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol is sourced from PubChem (CID 115228428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).