4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine

C22H22Cl2N4S2 — CID 155811447

IUPAC4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine
SMILESClc1ccc(Sc2nc(NC3CCCCCC3)nc(Sc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H22Cl2N4S2/c23-15-7-11-18(12-8-15)29-21-26-20(25-17-5-3-1-2-4-6-17)27-22(28-21)30-19-13-9-16(24)10-14-19/h7-14,17H,1-6H2,(H,25,26,27,28)
InChIKeyIJABBMADTIWYQW-UHFFFAOYSA-N
MW477.49 g/mol
LogP7.62
Rot. Bonds6

About 4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine

4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine (PubChem CID 155811447) has the molecular formula C22H22Cl2N4S2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine
PubChem CID155811447
Molecular FormulaC22H22Cl2N4S2
Molecular Weight477.49 g/mol
Exact Mass476.07
IUPAC Name4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine
SMILESClc1ccc(Sc2nc(NC3CCCCCC3)nc(Sc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H22Cl2N4S2/c23-15-7-11-18(12-8-15)29-21-26-20(25-17-5-3-1-2-4-6-17)27-22(28-21)30-19-13-9-16(24)10-14-19/h7-14,17H,1-6H2,(H,25,26,27,28)
InChIKeyIJABBMADTIWYQW-UHFFFAOYSA-N
XLogP7.62
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine (CID 155811447) is 4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine is Clc1ccc(Sc2nc(NC3CCCCCC3)nc(Sc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine?
The InChIKey is IJABBMADTIWYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4S2/c23-15-7-11-18(12-8-15)29-21-26-20(25-17-5-3-1-2-4-6-17)27-22(28-21)30-19-13-9-16(24)10-14-19/h7-14,17H,1-6H2,(H,25,26,27,28).
What are the key properties of 4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine?
4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine has a molecular weight of 477.49 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(4-chlorophenyl)sulfanyl]-N-cycloheptyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 155811447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).