2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine

C21H32ClN5S3 — CID 2799618

IUPAC2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)SCCNc1nc(NCCSC(C)(C)C)nc(Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H32ClN5S3/c1-20(2,3)28-13-11-23-17-25-18(24-12-14-29-21(4,5)6)27-19(26-17)30-16-9-7-15(22)8-10-16/h7-10H,11-14H2,1-6H3,(H2,23,24,25,26,27)
InChIKeySOMVWDPULACYIX-UHFFFAOYSA-N
MW486.18 g/mol
LogP6.56
Rot. Bonds10

About 2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine (PubChem CID 2799618) has the molecular formula C21H32ClN5S3 and a molecular weight of 486.18 g/mol. Its IUPAC name is 2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine
PubChem CID2799618
Molecular FormulaC21H32ClN5S3
Molecular Weight486.18 g/mol
Exact Mass485.15
IUPAC Name2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)SCCNc1nc(NCCSC(C)(C)C)nc(Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H32ClN5S3/c1-20(2,3)28-13-11-23-17-25-18(24-12-14-29-21(4,5)6)27-19(26-17)30-16-9-7-15(22)8-10-16/h7-10H,11-14H2,1-6H3,(H2,23,24,25,26,27)
InChIKeySOMVWDPULACYIX-UHFFFAOYSA-N
XLogP6.56
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.18
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine (CID 2799618) is 2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine is CC(C)(C)SCCNc1nc(NCCSC(C)(C)C)nc(Sc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
The InChIKey is SOMVWDPULACYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5S3/c1-20(2,3)28-13-11-23-17-25-18(24-12-14-29-21(4,5)6)27-19(26-17)30-16-9-7-15(22)8-10-16/h7-10H,11-14H2,1-6H3,(H2,23,24,25,26,27).
What are the key properties of 2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine has a molecular weight of 486.18 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2-tert-butylsulfanylethyl)-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2799618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).