[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol

C11H17NOS — CID 115227904

IUPAC[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
SMILESCOc1cc(C)c(CNCS)cc1C
InChIInChI=1S/C11H17NOS/c1-8-5-11(13-3)9(2)4-10(8)6-12-7-14/h4-5,12,14H,6-7H2,1-3H3
InChIKeyJVJFNDRZMBNVTA-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.29
Rot. Bonds4

About [(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol

[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol (PubChem CID 115227904) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is [(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol.

Molecular Properties

Compound Name[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
PubChem CID115227904
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
SMILESCOc1cc(C)c(CNCS)cc1C
InChIInChI=1S/C11H17NOS/c1-8-5-11(13-3)9(2)4-10(8)6-12-7-14/h4-5,12,14H,6-7H2,1-3H3
InChIKeyJVJFNDRZMBNVTA-UHFFFAOYSA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol
CID 115227920
1-[(4-methoxy-2,5-dimethylphenyl)methylamino]propan-2-one
CID 115234701
methyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]acetate
CID 115232862
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)methanamine
CID 871572
N'-[(4-methoxy-2,5-dimethylphenyl)methyl]butane-1,4-diamine
CID 115201196
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 115209939
2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254466
2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol
CID 115223937
2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
CID 115224241
4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 115219916
(2,5-dimethoxy-4-methylanilino)methanethiol
CID 115227630

Frequently Asked Questions

What is the IUPAC name of [(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol?
The IUPAC name of [(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol (CID 115227904) is [(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol.
What is the SMILES notation for [(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol?
The canonical SMILES for [(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol is COc1cc(C)c(CNCS)cc1C.
What is the InChIKey of [(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol?
The InChIKey is JVJFNDRZMBNVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-8-5-11(13-3)9(2)4-10(8)6-12-7-14/h4-5,12,14H,6-7H2,1-3H3.
What are the key properties of [(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol?
[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol has a molecular weight of 211.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol is sourced from PubChem (CID 115227904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).