2-methyl-N-(2-phenylphenyl)thian-3-amine

C18H21NS — CID 79957077

IUPAC2-methyl-N-(2-phenylphenyl)thian-3-amine
SMILESCC1SCCCC1Nc1ccccc1-c1ccccc1
InChIInChI=1S/C18H21NS/c1-14-17(12-7-13-20-14)19-18-11-6-5-10-16(18)15-8-3-2-4-9-15/h2-6,8-11,14,17,19H,7,12-13H2,1H3
InChIKeyCHAOTTHXCXZRPX-UHFFFAOYSA-N
MW283.44 g/mol
LogP5.05
Rot. Bonds3

About 2-methyl-N-(2-phenylphenyl)thian-3-amine

2-methyl-N-(2-phenylphenyl)thian-3-amine (PubChem CID 79957077) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-methyl-N-(2-phenylphenyl)thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-(2-phenylphenyl)thian-3-amine
PubChem CID79957077
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name2-methyl-N-(2-phenylphenyl)thian-3-amine
SMILESCC1SCCCC1Nc1ccccc1-c1ccccc1
InChIInChI=1S/C18H21NS/c1-14-17(12-7-13-20-14)19-18-11-6-5-10-16(18)15-8-3-2-4-9-15/h2-6,8-11,14,17,19H,7,12-13H2,1H3
InChIKeyCHAOTTHXCXZRPX-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-phenylphenyl)thian-3-amine?
The IUPAC name of 2-methyl-N-(2-phenylphenyl)thian-3-amine (CID 79957077) is 2-methyl-N-(2-phenylphenyl)thian-3-amine.
What is the SMILES notation for 2-methyl-N-(2-phenylphenyl)thian-3-amine?
The canonical SMILES for 2-methyl-N-(2-phenylphenyl)thian-3-amine is CC1SCCCC1Nc1ccccc1-c1ccccc1.
What is the InChIKey of 2-methyl-N-(2-phenylphenyl)thian-3-amine?
The InChIKey is CHAOTTHXCXZRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-14-17(12-7-13-20-14)19-18-11-6-5-10-16(18)15-8-3-2-4-9-15/h2-6,8-11,14,17,19H,7,12-13H2,1H3.
What are the key properties of 2-methyl-N-(2-phenylphenyl)thian-3-amine?
2-methyl-N-(2-phenylphenyl)thian-3-amine has a molecular weight of 283.44 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-phenylphenyl)thian-3-amine is sourced from PubChem (CID 79957077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).