6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine

C30H47BrN6S2 — CID 138574515

IUPAC6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESBrc1ccc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)c1
InChIInChI=1S/C30H47BrN6S2/c31-28-12-11-26(18-38-29-32-20-36(21-33-29)15-13-24-7-3-1-4-8-24)27(17-28)19-39-30-34-22-37(23-35-30)16-14-25-9-5-2-6-10-25/h11-12,17,24-25H,1-10,13-16,18-23H2,(H,32,33)(H,34,35)
InChIKeySKOXKCIOOXAHIW-UHFFFAOYSA-N
MW635.79 g/mol
LogP7.21
Rot. Bonds10

About 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine

6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138574515) has the molecular formula C30H47BrN6S2 and a molecular weight of 635.79 g/mol. Its IUPAC name is 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138574515
Molecular FormulaC30H47BrN6S2
Molecular Weight635.79 g/mol
Exact Mass634.25
IUPAC Name6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESBrc1ccc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)c1
InChIInChI=1S/C30H47BrN6S2/c31-28-12-11-26(18-38-29-32-20-36(21-33-29)15-13-24-7-3-1-4-8-24)27(17-28)19-39-30-34-22-37(23-35-30)16-14-25-9-5-2-6-10-25/h11-12,17,24-25H,1-10,13-16,18-23H2,(H,32,33)(H,34,35)
InChIKeySKOXKCIOOXAHIW-UHFFFAOYSA-N
XLogP7.21
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine (CID 138574515) is 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine is Brc1ccc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)c1.
What is the InChIKey of 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is SKOXKCIOOXAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47BrN6S2/c31-28-12-11-26(18-38-29-32-20-36(21-33-29)15-13-24-7-3-1-4-8-24)27(17-28)19-39-30-34-22-37(23-35-30)16-14-25-9-5-2-6-10-25/h11-12,17,24-25H,1-10,13-16,18-23H2,(H,32,33)(H,34,35).
What are the key properties of 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine?
6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 635.79 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138574515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).