N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine

C15H23NO2S2 — CID 115676162

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine
SMILESCOc1cc(CNC2CCCSC2)c(SC)cc1OC
InChIInChI=1S/C15H23NO2S2/c1-17-13-7-11(15(19-3)8-14(13)18-2)9-16-12-5-4-6-20-10-12/h7-8,12,16H,4-6,9-10H2,1-3H3
InChIKeyXTUIKGNQYMDHIQ-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.41
Rot. Bonds6

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine (PubChem CID 115676162) has the molecular formula C15H23NO2S2 and a molecular weight of 313.49 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine
PubChem CID115676162
Molecular FormulaC15H23NO2S2
Molecular Weight313.49 g/mol
Exact Mass313.12
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine
SMILESCOc1cc(CNC2CCCSC2)c(SC)cc1OC
InChIInChI=1S/C15H23NO2S2/c1-17-13-7-11(15(19-3)8-14(13)18-2)9-16-12-5-4-6-20-10-12/h7-8,12,16H,4-6,9-10H2,1-3H3
InChIKeyXTUIKGNQYMDHIQ-UHFFFAOYSA-N
XLogP3.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine
CID 64988551
N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine
CID 103603314
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine
CID 115696344
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine
CID 64988814
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine
CID 80716888
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 64988249
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79832215
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 64988157
N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100
N-[(2-methoxy-3-pyridinyl)methyl]thian-3-amine
CID 62870914
N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
CID 62871405
N-[(4-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676008

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine (CID 115676162) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine is COc1cc(CNC2CCCSC2)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine?
The InChIKey is XTUIKGNQYMDHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S2/c1-17-13-7-11(15(19-3)8-14(13)18-2)9-16-12-5-4-6-20-10-12/h7-8,12,16H,4-6,9-10H2,1-3H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine has a molecular weight of 313.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine is sourced from PubChem (CID 115676162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).