(2,5-dimethoxy-4-methylanilino)methanethiol

C10H15NO2S — CID 115227630

IUPAC(2,5-dimethoxy-4-methylanilino)methanethiol
SMILESCOc1cc(NCS)c(OC)cc1C
InChIInChI=1S/C10H15NO2S/c1-7-4-10(13-3)8(11-6-14)5-9(7)12-2/h4-5,11,14H,6H2,1-3H3
InChIKeyDGLAVUVTXBSTHC-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.31
Rot. Bonds4

About (2,5-dimethoxy-4-methylanilino)methanethiol

(2,5-dimethoxy-4-methylanilino)methanethiol (PubChem CID 115227630) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is (2,5-dimethoxy-4-methylanilino)methanethiol.

Molecular Properties

Compound Name(2,5-dimethoxy-4-methylanilino)methanethiol
PubChem CID115227630
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name(2,5-dimethoxy-4-methylanilino)methanethiol
SMILESCOc1cc(NCS)c(OC)cc1C
InChIInChI=1S/C10H15NO2S/c1-7-4-10(13-3)8(11-6-14)5-9(7)12-2/h4-5,11,14H,6H2,1-3H3
InChIKeyDGLAVUVTXBSTHC-UHFFFAOYSA-N
XLogP2.31
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(5-chloro-4-methoxy-2-methylanilino)methanethiol
CID 115227610
(4-methoxy-2,3,6-trimethylanilino)methanethiol
CID 115227686
N'-(2,5-dimethoxy-4-methylphenyl)-N-methylpropane-1,3-diamine
CID 115197692
N'-(2,5-dimethoxy-4-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 115252336
[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
CID 115227904
N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide
CID 115167651
3-N-(2,5-dimethoxy-4-methylphenyl)-3-methylbutane-1,3-diamine
CID 115134457
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2,5-dimethoxy-4-methyl-N-(piperazin-1-ylmethyl)aniline
CID 115229788
N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
CID 115214578
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
(2-methoxy-4-propan-2-ylanilino)methanethiol
CID 115227622

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxy-4-methylanilino)methanethiol?
The IUPAC name of (2,5-dimethoxy-4-methylanilino)methanethiol (CID 115227630) is (2,5-dimethoxy-4-methylanilino)methanethiol.
What is the SMILES notation for (2,5-dimethoxy-4-methylanilino)methanethiol?
The canonical SMILES for (2,5-dimethoxy-4-methylanilino)methanethiol is COc1cc(NCS)c(OC)cc1C.
What is the InChIKey of (2,5-dimethoxy-4-methylanilino)methanethiol?
The InChIKey is DGLAVUVTXBSTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-7-4-10(13-3)8(11-6-14)5-9(7)12-2/h4-5,11,14H,6H2,1-3H3.
What are the key properties of (2,5-dimethoxy-4-methylanilino)methanethiol?
(2,5-dimethoxy-4-methylanilino)methanethiol has a molecular weight of 213.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxy-4-methylanilino)methanethiol is sourced from PubChem (CID 115227630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).