N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine

C19H26ClN5S3 — CID 2799620

IUPACN-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(C)SCCNc1nc(Sc2ccc(Cl)cc2)nc(N2CCSCC2)n1
InChIInChI=1S/C19H26ClN5S3/c1-19(2,3)27-11-8-21-16-22-17(25-9-12-26-13-10-25)24-18(23-16)28-15-6-4-14(20)5-7-15/h4-7H,8-13H2,1-3H3,(H,21,22,23,24)
InChIKeyBTUMZMWYUJKQLR-UHFFFAOYSA-N
MW456.11 g/mol
LogP5.17
Rot. Bonds7

About N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine

N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 2799620) has the molecular formula C19H26ClN5S3 and a molecular weight of 456.11 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID2799620
Molecular FormulaC19H26ClN5S3
Molecular Weight456.11 g/mol
Exact Mass455.10
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(C)SCCNc1nc(Sc2ccc(Cl)cc2)nc(N2CCSCC2)n1
InChIInChI=1S/C19H26ClN5S3/c1-19(2,3)27-11-8-21-16-22-17(25-9-12-26-13-10-25)24-18(23-16)28-15-6-4-14(20)5-7-15/h4-7H,8-13H2,1-3H3,(H,21,22,23,24)
InChIKeyBTUMZMWYUJKQLR-UHFFFAOYSA-N
XLogP5.17
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.11
LogP ≤ 55.17
H-Bond Donors ≤ 51
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 N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine (CID 2799620) is N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine is CC(C)(C)SCCNc1nc(Sc2ccc(Cl)cc2)nc(N2CCSCC2)n1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is BTUMZMWYUJKQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5S3/c1-19(2,3)27-11-8-21-16-22-17(25-9-12-26-13-10-25)24-18(23-16)28-15-6-4-14(20)5-7-15/h4-7H,8-13H2,1-3H3,(H,21,22,23,24).
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine?
N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 456.11 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-(4-chlorophenyl)sulfanyl-6-thiomorpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 2799620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).