[(2,4,6-trimethoxyphenyl)methylamino]methanethiol

C11H17NO3S — CID 115227955

IUPAC[(2,4,6-trimethoxyphenyl)methylamino]methanethiol
SMILESCOc1cc(OC)c(CNCS)c(OC)c1
InChIInChI=1S/C11H17NO3S/c1-13-8-4-10(14-2)9(6-12-7-16)11(5-8)15-3/h4-5,12,16H,6-7H2,1-3H3
InChIKeySQQZZFKGYLJROJ-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.69
Rot. Bonds6

About [(2,4,6-trimethoxyphenyl)methylamino]methanethiol

[(2,4,6-trimethoxyphenyl)methylamino]methanethiol (PubChem CID 115227955) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is [(2,4,6-trimethoxyphenyl)methylamino]methanethiol.

Molecular Properties

Compound Name[(2,4,6-trimethoxyphenyl)methylamino]methanethiol
PubChem CID115227955
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name[(2,4,6-trimethoxyphenyl)methylamino]methanethiol
SMILESCOc1cc(OC)c(CNCS)c(OC)c1
InChIInChI=1S/C11H17NO3S/c1-13-8-4-10(14-2)9(6-12-7-16)11(5-8)15-3/h4-5,12,16H,6-7H2,1-3H3
InChIKeySQQZZFKGYLJROJ-UHFFFAOYSA-N
XLogP1.69
TPSA39.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile
CID 115131011
N-methyl-N'-[(2,4,6-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 115195875
N-[(2,4,6-trimethoxyphenyl)methyl]pentan-1-amine
CID 43090921
methyl 3-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 43344264
2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 60921052
2-cyclopropyl-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 115592760
2-[(2,4,6-trimethoxyphenyl)methylamino]ethanesulfonamide
CID 43551672
2-methyl-3-methylsulfanyl-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 63982546
1-(azetidin-3-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 115207558
1-(1H-pyrrol-3-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 71922325
N-[(1-propylcyclopropyl)methyl]-1-(2,4,6-trimethoxyphenyl)methanamine
CID 103762036
1-thiophen-2-yl-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 43090897

Frequently Asked Questions

What is the IUPAC name of [(2,4,6-trimethoxyphenyl)methylamino]methanethiol?
The IUPAC name of [(2,4,6-trimethoxyphenyl)methylamino]methanethiol (CID 115227955) is [(2,4,6-trimethoxyphenyl)methylamino]methanethiol.
What is the SMILES notation for [(2,4,6-trimethoxyphenyl)methylamino]methanethiol?
The canonical SMILES for [(2,4,6-trimethoxyphenyl)methylamino]methanethiol is COc1cc(OC)c(CNCS)c(OC)c1.
What is the InChIKey of [(2,4,6-trimethoxyphenyl)methylamino]methanethiol?
The InChIKey is SQQZZFKGYLJROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-13-8-4-10(14-2)9(6-12-7-16)11(5-8)15-3/h4-5,12,16H,6-7H2,1-3H3.
What are the key properties of [(2,4,6-trimethoxyphenyl)methylamino]methanethiol?
[(2,4,6-trimethoxyphenyl)methylamino]methanethiol has a molecular weight of 243.33 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4,6-trimethoxyphenyl)methylamino]methanethiol is sourced from PubChem (CID 115227955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).