[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol

C12H19NS — CID 115228360

IUPAC[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol
SMILESCc1ccc(C)c(CCN(C)CS)c1
InChIInChI=1S/C12H19NS/c1-10-4-5-11(2)12(8-10)6-7-13(3)9-14/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyMFCSQNDGKWWZCV-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.67
Rot. Bonds4

About [2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol

[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol (PubChem CID 115228360) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol
PubChem CID115228360
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol
SMILESCc1ccc(C)c(CCN(C)CS)c1
InChIInChI=1S/C12H19NS/c1-10-4-5-11(2)12(8-10)6-7-13(3)9-14/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyMFCSQNDGKWWZCV-UHFFFAOYSA-N
XLogP2.67
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.67
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

[(2,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228030
N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 115262334
[methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol
CID 115228441
[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol
CID 115228428
2-(2,5-dimethylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258971
N'-[2-(2,5-dimethylphenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine
CID 115202182
N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide
CID 115168067
[methyl-[2-(6-methylnaphthalen-2-yl)ethyl]amino]methanethiol
CID 115228492
2-N-[2-(2,5-dimethylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115132235
4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220114
1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243120
N-[2-(2,5-dimethylphenyl)ethyl]-N-methylazetidin-3-amine
CID 117040756

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol?
The IUPAC name of [2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol (CID 115228360) is [2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol.
What is the SMILES notation for [2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol?
The canonical SMILES for [2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol is Cc1ccc(C)c(CCN(C)CS)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol?
The InChIKey is MFCSQNDGKWWZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-10-4-5-11(2)12(8-10)6-7-13(3)9-14/h4-5,8,14H,6-7,9H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol?
[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol has a molecular weight of 209.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol is sourced from PubChem (CID 115228360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).