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

C22H31BrN6S2 — CID 138561085

IUPAC6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESBrc1ccc(CSC2=NCN(CC3CC3)CN2)c(CSC2=NCN(CC3CC3)CN2)c1
InChIInChI=1S/C22H31BrN6S2/c23-20-6-5-18(10-30-21-24-12-28(13-25-21)8-16-1-2-16)19(7-20)11-31-22-26-14-29(15-27-22)9-17-3-4-17/h5-7,16-17H,1-4,8-15H2,(H,24,25)(H,26,27)
InChIKeyAIQDDFFSHJQAMU-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.09
Rot. Bonds8

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

6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138561085) has the molecular formula C22H31BrN6S2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138561085
Molecular FormulaC22H31BrN6S2
Molecular Weight523.57 g/mol
Exact Mass522.12
IUPAC Name6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESBrc1ccc(CSC2=NCN(CC3CC3)CN2)c(CSC2=NCN(CC3CC3)CN2)c1
InChIInChI=1S/C22H31BrN6S2/c23-20-6-5-18(10-30-21-24-12-28(13-25-21)8-16-1-2-16)19(7-20)11-31-22-26-14-29(15-27-22)9-17-3-4-17/h5-7,16-17H,1-4,8-15H2,(H,24,25)(H,26,27)
InChIKeyAIQDDFFSHJQAMU-UHFFFAOYSA-N
XLogP4.09
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-(cyclopropylmethyl)-6-[[2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560858
6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 163785457
3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560726
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
6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 142560564
3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560616
6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
CID 150776783
6-benzylsulfanyl-3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
CID 151428800
[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;methane;dihydrobromide
CID 160275316
[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine;cyclopropylmethanamine;dihydrobromide
CID 167678590

Frequently Asked Questions

What is the IUPAC name of 6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine (CID 138561085) is 6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine is Brc1ccc(CSC2=NCN(CC3CC3)CN2)c(CSC2=NCN(CC3CC3)CN2)c1.
What is the InChIKey of 6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is AIQDDFFSHJQAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN6S2/c23-20-6-5-18(10-30-21-24-12-28(13-25-21)8-16-1-2-16)19(7-20)11-31-22-26-14-29(15-27-22)9-17-3-4-17/h5-7,16-17H,1-4,8-15H2,(H,24,25)(H,26,27).
What are the key properties of 6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine?
6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 523.57 g/mol, XLogP of 4.09, 8 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-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138561085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).