N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine

C14H21NS — CID 115006067

IUPACN-methyl-2-[4-(thian-4-yl)phenyl]ethanamine
SMILESCNCCc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C14H21NS/c1-15-9-6-12-2-4-13(5-3-12)14-7-10-16-11-8-14/h2-5,14-15H,6-11H2,1H3
InChIKeyPWRARTNKLUDWML-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.06
Rot. Bonds4

About N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine

N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine (PubChem CID 115006067) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[4-(thian-4-yl)phenyl]ethanamine
PubChem CID115006067
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-methyl-2-[4-(thian-4-yl)phenyl]ethanamine
SMILESCNCCc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C14H21NS/c1-15-9-6-12-2-4-13(5-3-12)14-7-10-16-11-8-14/h2-5,14-15H,6-11H2,1H3
InChIKeyPWRARTNKLUDWML-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine?
The IUPAC name of N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine (CID 115006067) is N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine.
What is the SMILES notation for N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine?
The canonical SMILES for N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine is CNCCc1ccc(C2CCSCC2)cc1.
What is the InChIKey of N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine?
The InChIKey is PWRARTNKLUDWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-15-9-6-12-2-4-13(5-3-12)14-7-10-16-11-8-14/h2-5,14-15H,6-11H2,1H3.
What are the key properties of N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine?
N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine has a molecular weight of 235.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine is sourced from PubChem (CID 115006067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).