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

C22H30Cl2N6S2 — CID 138574277

IUPAC3-(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
SMILESClc1cc(CSC2=NCN(CC3CC3)CN2)c(CSC2=NCN(CC3CC3)CN2)cc1Cl
InChIInChI=1S/C22H30Cl2N6S2/c23-19-5-17(9-31-21-25-11-29(12-26-21)7-15-1-2-15)18(6-20(19)24)10-32-22-27-13-30(14-28-22)8-16-3-4-16/h5-6,15-16H,1-4,7-14H2,(H,25,26)(H,27,28)
InChIKeyWQVBNTLMLUQTBT-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.63
Rot. Bonds8

About 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

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 (PubChem CID 138574277) has the molecular formula C22H30Cl2N6S2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID138574277
Molecular FormulaC22H30Cl2N6S2
Molecular Weight513.56 g/mol
Exact Mass512.14
IUPAC Name3-(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
SMILESClc1cc(CSC2=NCN(CC3CC3)CN2)c(CSC2=NCN(CC3CC3)CN2)cc1Cl
InChIInChI=1S/C22H30Cl2N6S2/c23-19-5-17(9-31-21-25-11-29(12-26-21)7-15-1-2-15)18(6-20(19)24)10-32-22-27-13-30(14-28-22)8-16-3-4-16/h5-6,15-16H,1-4,7-14H2,(H,25,26)(H,27,28)
InChIKeyWQVBNTLMLUQTBT-UHFFFAOYSA-N
XLogP4.63
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2798321
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
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-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138574597
6-[[4,5-dichloro-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 142560602
3-(cyclohexylmethyl)-6-[[4,5-dichloro-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560650
6-[[4,5-dichloro-2-[[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 142560669
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;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;methane;dihydrobromide
CID 159956519
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;cyclopropylmethanamine;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;dihydrobromide
CID 167680100
3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
CID 2798320
3-Cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
CID 6933652

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1cc(CSC2=NCN(CC3CC3)CN2)c(CSC2=NCN(CC3CC3)CN2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is WQVBNTLMLUQTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N6S2/c23-19-5-17(9-31-21-25-11-29(12-26-21)7-15-1-2-15)18(6-20(19)24)10-32-22-27-13-30(14-28-22)8-16-3-4-16/h5-6,15-16H,1-4,7-14H2,(H,25,26)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 513.56 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138574277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).