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

C23H30ClNS — CID 53388673

IUPAC3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2cccc(Cl)c2)(c2ccccc2)CC(C)(C)S1
InChIInChI=1S/C23H30ClNS/c1-21(2)16-23(17-22(3,4)26-21,18-9-6-5-7-10-18)13-14-25-20-12-8-11-19(24)15-20/h5-12,15,25H,13-14,16-17H2,1-4H3
InChIKeyXDZIFXRLJFPNPG-UHFFFAOYSA-N
MW388.02 g/mol
LogP7.16
Rot. Bonds5

About 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline

3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline (PubChem CID 53388673) has the molecular formula C23H30ClNS and a molecular weight of 388.02 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline
PubChem CID53388673
Molecular FormulaC23H30ClNS
Molecular Weight388.02 g/mol
Exact Mass387.18
IUPAC Name3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2cccc(Cl)c2)(c2ccccc2)CC(C)(C)S1
InChIInChI=1S/C23H30ClNS/c1-21(2)16-23(17-22(3,4)26-21,18-9-6-5-7-10-18)13-14-25-20-12-8-11-19(24)15-20/h5-12,15,25H,13-14,16-17H2,1-4H3
InChIKeyXDZIFXRLJFPNPG-UHFFFAOYSA-N
XLogP7.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.02
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline?
The IUPAC name of 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline (CID 53388673) is 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline is CC1(C)CC(CCNc2cccc(Cl)c2)(c2ccccc2)CC(C)(C)S1.
What is the InChIKey of 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline?
The InChIKey is XDZIFXRLJFPNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNS/c1-21(2)16-23(17-22(3,4)26-21,18-9-6-5-7-10-18)13-14-25-20-12-8-11-19(24)15-20/h5-12,15,25H,13-14,16-17H2,1-4H3.
What are the key properties of 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline?
3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline has a molecular weight of 388.02 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylthian-4-yl)ethyl]aniline is sourced from PubChem (CID 53388673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).