[(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol

C10H13F2NOS — CID 115228148

IUPAC[(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol
SMILESCOc1cc(F)c(CN(C)CS)cc1F
InChIInChI=1S/C10H13F2NOS/c1-13(6-15)5-7-3-9(12)10(14-2)4-8(7)11/h3-4,15H,5-6H2,1-2H3
InChIKeyBPBJURMKMYPIRY-UHFFFAOYSA-N
MW233.28 g/mol
LogP2.29
Rot. Bonds4

About [(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol

[(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol (PubChem CID 115228148) has the molecular formula C10H13F2NOS and a molecular weight of 233.28 g/mol. Its IUPAC name is [(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol.

Molecular Properties

Compound Name[(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol
PubChem CID115228148
Molecular FormulaC10H13F2NOS
Molecular Weight233.28 g/mol
Exact Mass233.07
IUPAC Name[(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol
SMILESCOc1cc(F)c(CN(C)CS)cc1F
InChIInChI=1S/C10H13F2NOS/c1-13(6-15)5-7-3-9(12)10(14-2)4-8(7)11/h3-4,15H,5-6H2,1-2H3
InChIKeyBPBJURMKMYPIRY-UHFFFAOYSA-N
XLogP2.29
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(bromomethyl)-1-(2,5-difluoro-4-methoxyphenyl)-N-methylmethanamine
CID 115262117
(2,5-difluoro-4-methoxyphenyl)methyl-methylcyanamide
CID 117043406
[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228065
N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methyl-2-oxopropanamide
CID 115175825
[(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228081
2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 115173225
N-[(5-fluoro-4-methoxy-2-methylphenyl)methyl]-N-methylhydroxylamine
CID 84775248
(2,5-difluoro-4-methoxyphenyl)methylhydrazine
CID 116932362
2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide
CID 117043560
2-(2,5-difluoro-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847504
N-[(5-bromo-2-fluoro-4-methoxyphenyl)methyl]-N-methylhydroxylamine
CID 84807291
2-[2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylamino]acetamide
CID 115260283

Frequently Asked Questions

What is the IUPAC name of [(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol?
The IUPAC name of [(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol (CID 115228148) is [(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol.
What is the SMILES notation for [(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol?
The canonical SMILES for [(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol is COc1cc(F)c(CN(C)CS)cc1F.
What is the InChIKey of [(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol?
The InChIKey is BPBJURMKMYPIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NOS/c1-13(6-15)5-7-3-9(12)10(14-2)4-8(7)11/h3-4,15H,5-6H2,1-2H3.
What are the key properties of [(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol?
[(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol has a molecular weight of 233.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol is sourced from PubChem (CID 115228148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).