N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine

C15H23NO3S — CID 115584471

IUPACN-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine
SMILESCOc1cc(OC)c(CNC2CCSCC2)c(OC)c1
InChIInChI=1S/C15H23NO3S/c1-17-12-8-14(18-2)13(15(9-12)19-3)10-16-11-4-6-20-7-5-11/h8-9,11,16H,4-7,10H2,1-3H3
InChIKeyAQZGVVROFVPEKK-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.70
Rot. Bonds6

About N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine

N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine (PubChem CID 115584471) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine
PubChem CID115584471
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine
SMILESCOc1cc(OC)c(CNC2CCSCC2)c(OC)c1
InChIInChI=1S/C15H23NO3S/c1-17-12-8-14(18-2)13(15(9-12)19-3)10-16-11-4-6-20-7-5-11/h8-9,11,16H,4-7,10H2,1-3H3
InChIKeyAQZGVVROFVPEKK-UHFFFAOYSA-N
XLogP2.70
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine
CID 115578053
N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine
CID 115653478
2,2,3,3-tetramethyl-N-[(2,4,6-trimethoxyphenyl)methyl]cyclopropan-1-amine
CID 79351463
2-cyclopropyl-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 115592760
N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
CID 115584763
N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine
CID 115897442
N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine
CID 103603314
2,2-dimethyl-3-[(2,4,6-trimethoxyphenyl)methylamino]cyclobutan-1-ol
CID 115976609
(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol
CID 113260995
N-[(2-methoxy-4,6-dimethylphenyl)methyl]cyclobutanamine
CID 82493926
2-cyclopentyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 60733123

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine?
The IUPAC name of N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine (CID 115584471) is N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine.
What is the SMILES notation for N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine?
The canonical SMILES for N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine is COc1cc(OC)c(CNC2CCSCC2)c(OC)c1.
What is the InChIKey of N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine?
The InChIKey is AQZGVVROFVPEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-17-12-8-14(18-2)13(15(9-12)19-3)10-16-11-4-6-20-7-5-11/h8-9,11,16H,4-7,10H2,1-3H3.
What are the key properties of N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine?
N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine has a molecular weight of 297.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine is sourced from PubChem (CID 115584471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).