N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine

C14H21NO2S — CID 115578053

IUPACN-[(2,5-dimethoxyphenyl)methyl]thian-4-amine
SMILESCOc1ccc(OC)c(CNC2CCSCC2)c1
InChIInChI=1S/C14H21NO2S/c1-16-13-3-4-14(17-2)11(9-13)10-15-12-5-7-18-8-6-12/h3-4,9,12,15H,5-8,10H2,1-2H3
InChIKeyBKWSCPBDRXVBIK-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.69
Rot. Bonds5

About N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine

N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine (PubChem CID 115578053) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]thian-4-amine
PubChem CID115578053
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]thian-4-amine
SMILESCOc1ccc(OC)c(CNC2CCSCC2)c1
InChIInChI=1S/C14H21NO2S/c1-16-13-3-4-14(17-2)11(9-13)10-15-12-5-7-18-8-6-12/h3-4,9,12,15H,5-8,10H2,1-2H3
InChIKeyBKWSCPBDRXVBIK-UHFFFAOYSA-N
XLogP2.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 167726962
N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
N-[(2,5-dimethoxyphenyl)methyl]-3-methylcyclopentan-1-amine
CID 115651792
N-[(2-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopropanamine
CID 43276489
N-[(2,5-dimethoxyphenyl)methyl]-3-methylcyclohexan-1-amine
CID 43244054
N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine
CID 115584471
N-[(2,5-dimethoxyphenyl)methyl]-1-propylpiperidin-4-amine
CID 28718169
N'-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 112690313
N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]cyclopropanamine
CID 65365198
N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine
CID 115653478
N-[[5-methoxy-2-(2-methylpropoxy)phenyl]methyl]cyclopropanamine
CID 43276456
N-[(2,4-dimethoxyphenyl)methyl]cyclododecanamine;hydrochloride
CID 21435442

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine (CID 115578053) is N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine is COc1ccc(OC)c(CNC2CCSCC2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine?
The InChIKey is BKWSCPBDRXVBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-16-13-3-4-14(17-2)11(9-13)10-15-12-5-7-18-8-6-12/h3-4,9,12,15H,5-8,10H2,1-2H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine?
N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine has a molecular weight of 267.39 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine is sourced from PubChem (CID 115578053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).