N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline

C23H31NS — CID 53388671

IUPACN-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2ccccc2)(c2ccccc2)CC(C)(C)S1
InChIInChI=1S/C23H31NS/c1-21(2)17-23(18-22(3,4)25-21,19-11-7-5-8-12-19)15-16-24-20-13-9-6-10-14-20/h5-14,24H,15-18H2,1-4H3
InChIKeyRCNXGLFAUSLQBY-UHFFFAOYSA-N
MW353.58 g/mol
LogP6.51
Rot. Bonds5

About N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline

N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline (PubChem CID 53388671) has the molecular formula C23H31NS and a molecular weight of 353.58 g/mol. Its IUPAC name is N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline.

Molecular Properties

Compound NameN-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline
PubChem CID53388671
Molecular FormulaC23H31NS
Molecular Weight353.58 g/mol
Exact Mass353.22
IUPAC NameN-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2ccccc2)(c2ccccc2)CC(C)(C)S1
InChIInChI=1S/C23H31NS/c1-21(2)17-23(18-22(3,4)25-21,19-11-7-5-8-12-19)15-16-24-20-13-9-6-10-14-20/h5-14,24H,15-18H2,1-4H3
InChIKeyRCNXGLFAUSLQBY-UHFFFAOYSA-N
XLogP6.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.58
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline?
The IUPAC name of N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline (CID 53388671) is N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline.
What is the SMILES notation for N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline?
The canonical SMILES for N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline is CC1(C)CC(CCNc2ccccc2)(c2ccccc2)CC(C)(C)S1.
What is the InChIKey of N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline?
The InChIKey is RCNXGLFAUSLQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NS/c1-21(2)17-23(18-22(3,4)25-21,19-11-7-5-8-12-19)15-16-24-20-13-9-6-10-14-20/h5-14,24H,15-18H2,1-4H3.
What are the key properties of N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline?
N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline has a molecular weight of 353.58 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline is sourced from PubChem (CID 53388671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).