(4-methoxy-2,3,6-trimethylanilino)methanethiol

C11H17NOS — CID 115227686

IUPAC(4-methoxy-2,3,6-trimethylanilino)methanethiol
SMILESCOc1cc(C)c(NCS)c(C)c1C
InChIInChI=1S/C11H17NOS/c1-7-5-10(13-4)8(2)9(3)11(7)12-6-14/h5,12,14H,6H2,1-4H3
InChIKeyPLPPUYCCWYXYLD-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.92
Rot. Bonds3

About (4-methoxy-2,3,6-trimethylanilino)methanethiol

(4-methoxy-2,3,6-trimethylanilino)methanethiol (PubChem CID 115227686) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is (4-methoxy-2,3,6-trimethylanilino)methanethiol.

Molecular Properties

Compound Name(4-methoxy-2,3,6-trimethylanilino)methanethiol
PubChem CID115227686
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name(4-methoxy-2,3,6-trimethylanilino)methanethiol
SMILESCOc1cc(C)c(NCS)c(C)c1C
InChIInChI=1S/C11H17NOS/c1-7-5-10(13-4)8(2)9(3)11(7)12-6-14/h5,12,14H,6H2,1-4H3
InChIKeyPLPPUYCCWYXYLD-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methoxy-2,3,6-trimethylphenyl)methanediamine
CID 115225481
N-(4-methoxy-2,3,6-trimethylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206306
(2,5-dimethoxy-4-methylanilino)methanethiol
CID 115227630
4-(4-methoxy-2,3,6-trimethylanilino)butan-1-ol
CID 115217429
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methoxy-2,3,6-trimethylaniline
CID 115243925
2-(4-methoxy-2,3,6-trimethylanilino)-2-methylpropan-1-ol
CID 115133196
1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone
CID 116829931
3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid
CID 115163267
2-hydroxy-N-(4-methoxy-2,3,6-trimethylphenyl)propanamide
CID 115140443
(5-chloro-4-methoxy-2-methylanilino)methanethiol
CID 115227610
4-methoxy-2,3,6-trimethyl-N-(morpholin-3-ylmethyl)aniline
CID 115237900
[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
CID 115227904

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2,3,6-trimethylanilino)methanethiol?
The IUPAC name of (4-methoxy-2,3,6-trimethylanilino)methanethiol (CID 115227686) is (4-methoxy-2,3,6-trimethylanilino)methanethiol.
What is the SMILES notation for (4-methoxy-2,3,6-trimethylanilino)methanethiol?
The canonical SMILES for (4-methoxy-2,3,6-trimethylanilino)methanethiol is COc1cc(C)c(NCS)c(C)c1C.
What is the InChIKey of (4-methoxy-2,3,6-trimethylanilino)methanethiol?
The InChIKey is PLPPUYCCWYXYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-7-5-10(13-4)8(2)9(3)11(7)12-6-14/h5,12,14H,6H2,1-4H3.
What are the key properties of (4-methoxy-2,3,6-trimethylanilino)methanethiol?
(4-methoxy-2,3,6-trimethylanilino)methanethiol has a molecular weight of 211.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,3,6-trimethylanilino)methanethiol is sourced from PubChem (CID 115227686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).