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

C11H17NS — CID 115228030

IUPAC[(2,5-dimethylphenyl)methyl-methylamino]methanethiol
SMILESCc1ccc(C)c(CN(C)CS)c1
InChIInChI=1S/C11H17NS/c1-9-4-5-10(2)11(6-9)7-12(3)8-13/h4-6,13H,7-8H2,1-3H3
InChIKeyWQUHURZPHMFUFI-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.62
Rot. Bonds3

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

[(2,5-dimethylphenyl)methyl-methylamino]methanethiol (PubChem CID 115228030) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is [(2,5-dimethylphenyl)methyl-methylamino]methanethiol.

Molecular Properties

Compound Name[(2,5-dimethylphenyl)methyl-methylamino]methanethiol
PubChem CID115228030
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name[(2,5-dimethylphenyl)methyl-methylamino]methanethiol
SMILESCc1ccc(C)c(CN(C)CS)c1
InChIInChI=1S/C11H17NS/c1-9-4-5-10(2)11(6-9)7-12(3)8-13/h4-6,13H,7-8H2,1-3H3
InChIKeyWQUHURZPHMFUFI-UHFFFAOYSA-N
XLogP2.62
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.62
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-dimethylphenyl)methyl-methylamino]methanol
CID 115229092
1-[(2,5-dimethylphenyl)methyl-methylamino]propan-2-ol
CID 62333578
N-[(2,5-dimethylphenyl)methyl]-N-methyl-1-phenylmethanamine
CID 10610052
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline
CID 61481760
[methyl-[(4-methylphenyl)methyl]amino]methanethiol
CID 115228025
N-[(2,5-dimethylphenyl)methyl]-N-methylpropan-2-amine
CID 117043979
5-[(2,5-dimethylphenyl)methyl-methylamino]pentan-1-ol
CID 106547731
N'-[(2,5-dimethylphenyl)methyl]-N,N'-dimethylbutane-1,4-diamine
CID 115202005
N'-[(2,5-dimethylphenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251540
N-[(2,5-dimethylphenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 115202638
2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutan-1-ol
CID 115252120

Frequently Asked Questions

What is the IUPAC name of [(2,5-dimethylphenyl)methyl-methylamino]methanethiol?
The IUPAC name of [(2,5-dimethylphenyl)methyl-methylamino]methanethiol (CID 115228030) is [(2,5-dimethylphenyl)methyl-methylamino]methanethiol.
What is the SMILES notation for [(2,5-dimethylphenyl)methyl-methylamino]methanethiol?
The canonical SMILES for [(2,5-dimethylphenyl)methyl-methylamino]methanethiol is Cc1ccc(C)c(CN(C)CS)c1.
What is the InChIKey of [(2,5-dimethylphenyl)methyl-methylamino]methanethiol?
The InChIKey is WQUHURZPHMFUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-9-4-5-10(2)11(6-9)7-12(3)8-13/h4-6,13H,7-8H2,1-3H3.
What are the key properties of [(2,5-dimethylphenyl)methyl-methylamino]methanethiol?
[(2,5-dimethylphenyl)methyl-methylamino]methanethiol has a molecular weight of 195.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,5-dimethylphenyl)methyl-methylamino]methanethiol is sourced from PubChem (CID 115228030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).