[3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol

C12H19NS — CID 174992076

IUPAC[3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol
SMILESCCNc1c(C)c(C)cc(CS)c1C
InChIInChI=1S/C12H19NS/c1-5-13-12-9(3)8(2)6-11(7-14)10(12)4/h6,13-14H,5,7H2,1-4H3
InChIKeyIUYMPSNCXJLUFJ-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.47
Rot. Bonds3

About [3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol

[3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol (PubChem CID 174992076) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is [3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol.

Molecular Properties

Compound Name[3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol
PubChem CID174992076
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name[3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol
SMILESCCNc1c(C)c(C)cc(CS)c1C
InChIInChI=1S/C12H19NS/c1-5-13-12-9(3)8(2)6-11(7-14)10(12)4/h6,13-14H,5,7H2,1-4H3
InChIKeyIUYMPSNCXJLUFJ-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5-tetramethylphenyl)methanethiol
CID 87824247
[2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol
CID 20502908
N-ethyl-2,6-dimethyl-4-propylaniline;formonitrile
CID 161054115
N-ethyl-4-methoxy-2,6-dimethylaniline
CID 23348858
N-ethyl-2,4,6-trimethylaniline;trichlorocobalt
CID 175492327
3-(2,3,5,6-tetramethylanilino)propan-1-ol
CID 115216623
N-methyl-N'-(2,3,5,6-tetramethylphenyl)butane-1,4-diamine
CID 115201667
3-chloro-N-ethyl-2,4-dimethyl-6-(2-methylpropoxy)aniline
CID 82265357
3-(2,3,5,6-tetramethylanilino)propane-1,2-diol
CID 115121873
N,4-diethyl-5-fluoro-2-methylaniline
CID 144881437
3-[2-(ethylamino)-3-methylphenyl]propanal
CID 143063352
2-[(2,3,5,6-tetramethylanilino)methyl]butanoic acid
CID 115249694

Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol?
The IUPAC name of [3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol (CID 174992076) is [3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol.
What is the SMILES notation for [3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol?
The canonical SMILES for [3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol is CCNc1c(C)c(C)cc(CS)c1C.
What is the InChIKey of [3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol?
The InChIKey is IUYMPSNCXJLUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-5-13-12-9(3)8(2)6-11(7-14)10(12)4/h6,13-14H,5,7H2,1-4H3.
What are the key properties of [3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol?
[3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol has a molecular weight of 209.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-2,4,5-trimethylphenyl]methanethiol is sourced from PubChem (CID 174992076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).