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

C30H46Cl2N6S2 — CID 138560850

IUPAC3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1cc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)cc1Cl
InChIInChI=1S/C30H46Cl2N6S2/c31-27-15-25(17-39-29-33-19-37(20-34-29)13-11-23-7-3-1-4-8-23)26(16-28(27)32)18-40-30-35-21-38(22-36-30)14-12-24-9-5-2-6-10-24/h15-16,23-24H,1-14,17-22H2,(H,33,34)(H,35,36)
InChIKeyJZYKUJWOAUFHEW-UHFFFAOYSA-N
MW625.78 g/mol
LogP7.75
Rot. Bonds10

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

3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138560850) has the molecular formula C30H46Cl2N6S2 and a molecular weight of 625.78 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138560850
Molecular FormulaC30H46Cl2N6S2
Molecular Weight625.78 g/mol
Exact Mass624.26
IUPAC Name3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1cc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)cc1Cl
InChIInChI=1S/C30H46Cl2N6S2/c31-27-15-25(17-39-29-33-19-37(20-34-29)13-11-23-7-3-1-4-8-23)26(16-28(27)32)18-40-30-35-21-38(22-36-30)14-12-24-9-5-2-6-10-24/h15-16,23-24H,1-14,17-22H2,(H,33,34)(H,35,36)
InChIKeyJZYKUJWOAUFHEW-UHFFFAOYSA-N
XLogP7.75
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560616
3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560587
3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560618
6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560631
6-[[4,5-dichloro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560634
3-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560834
6-[[4-bromo-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138562818
3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138563370
3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138563406
6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138563408
3-(cyclopropylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138574277
6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 138574503

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138560850) is 3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Clc1cc(CSC2=NCN(CCC3CCCCC3)CN2)c(CSC2=NCN(CCC3CCCCC3)CN2)cc1Cl.
What is the InChIKey of 3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is JZYKUJWOAUFHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46Cl2N6S2/c31-27-15-25(17-39-29-33-19-37(20-34-29)13-11-23-7-3-1-4-8-23)26(16-28(27)32)18-40-30-35-21-38(22-36-30)14-12-24-9-5-2-6-10-24/h15-16,23-24H,1-14,17-22H2,(H,33,34)(H,35,36).
What are the key properties of 3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 625.78 g/mol, XLogP of 7.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-6-[[4,5-dichloro-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138560850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).