4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione

C15H13Cl2N3S — CID 13127002

IUPAC4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione
SMILESS=C1NC(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1
InChIInChI=1S/C15H13Cl2N3S/c16-11-5-1-9(2-6-11)13-18-14(20-15(21)19-13)10-3-7-12(17)8-4-10/h1-8,13-14,18H,(H2,19,20,21)
InChIKeyCQVWZSGZICHECO-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.76
Rot. Bonds2

About 4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione

4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione (PubChem CID 13127002) has the molecular formula C15H13Cl2N3S and a molecular weight of 338.26 g/mol. Its IUPAC name is 4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione
PubChem CID13127002
Molecular FormulaC15H13Cl2N3S
Molecular Weight338.26 g/mol
Exact Mass337.02
IUPAC Name4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione
SMILESS=C1NC(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1
InChIInChI=1S/C15H13Cl2N3S/c16-11-5-1-9(2-6-11)13-18-14(20-15(21)19-13)10-3-7-12(17)8-4-10/h1-8,13-14,18H,(H2,19,20,21)
InChIKeyCQVWZSGZICHECO-UHFFFAOYSA-N
XLogP3.76
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione (CID 13127002) is 4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione is S=C1NC(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1.
What is the InChIKey of 4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione?
The InChIKey is CQVWZSGZICHECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3S/c16-11-5-1-9(2-6-11)13-18-14(20-15(21)19-13)10-3-7-12(17)8-4-10/h1-8,13-14,18H,(H2,19,20,21).
What are the key properties of 4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione?
4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione has a molecular weight of 338.26 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 13127002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).