[3-(4-methoxyphenyl)thian-3-yl]methanamine

C13H19NOS — CID 83824518

IUPAC[3-(4-methoxyphenyl)thian-3-yl]methanamine
SMILESCOc1ccc(C2(CN)CCCSC2)cc1
InChIInChI=1S/C13H19NOS/c1-15-12-5-3-11(4-6-12)13(9-14)7-2-8-16-10-13/h3-6H,2,7-10,14H2,1H3
InChIKeyJPIXCDSRMKQEQU-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.42
Rot. Bonds3

About [3-(4-methoxyphenyl)thian-3-yl]methanamine

[3-(4-methoxyphenyl)thian-3-yl]methanamine (PubChem CID 83824518) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)thian-3-yl]methanamine
PubChem CID83824518
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name[3-(4-methoxyphenyl)thian-3-yl]methanamine
SMILESCOc1ccc(C2(CN)CCCSC2)cc1
InChIInChI=1S/C13H19NOS/c1-15-12-5-3-11(4-6-12)13(9-14)7-2-8-16-10-13/h3-6H,2,7-10,14H2,1H3
InChIKeyJPIXCDSRMKQEQU-UHFFFAOYSA-N
XLogP2.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)thian-3-ol
CID 83691900
[3-(2-methylpyrimidin-5-yl)thian-3-yl]methanamine
CID 83823095
[3-(6-methyl-2-pyridinyl)thian-3-yl]methanamine
CID 83822926
[1-(3,5-dimethoxyphenyl)cyclopentyl]methanamine
CID 82026903
(3-pyridin-2-ylthian-3-yl)methanamine
CID 83820526
[1-[4-methoxy-2-(methoxymethyl)phenyl]cyclobutyl]methanamine
CID 117343179
[1-(4-cyclobutyloxyphenyl)cyclohexyl]methanamine
CID 117402976
1-methoxy-4-[1-(2-methylprop-2-enyl)cyclohexyl]benzene
CID 146167664
[1-(5-methoxy-1,3-benzoxazol-2-yl)cyclopentyl]methanamine
CID 82622742
3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine
CID 79947900
[1-benzyl-4-(4-methoxyphenyl)piperidin-4-yl]methanamine
CID 95504616
[1-[4-(thiolan-3-yloxy)phenyl]cyclohexyl]methanamine
CID 117470986

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)thian-3-yl]methanamine?
The IUPAC name of [3-(4-methoxyphenyl)thian-3-yl]methanamine (CID 83824518) is [3-(4-methoxyphenyl)thian-3-yl]methanamine.
What is the SMILES notation for [3-(4-methoxyphenyl)thian-3-yl]methanamine?
The canonical SMILES for [3-(4-methoxyphenyl)thian-3-yl]methanamine is COc1ccc(C2(CN)CCCSC2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)thian-3-yl]methanamine?
The InChIKey is JPIXCDSRMKQEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-15-12-5-3-11(4-6-12)13(9-14)7-2-8-16-10-13/h3-6H,2,7-10,14H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)thian-3-yl]methanamine?
[3-(4-methoxyphenyl)thian-3-yl]methanamine has a molecular weight of 237.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)thian-3-yl]methanamine is sourced from PubChem (CID 83824518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).