2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine

C29H41N5S — CID 159127421

IUPAC2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCSc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1
InChIInChI=1S/C29H41N5S/c1-2-3-4-5-6-7-8-9-10-17-22-35-29-33-27(30-23-25-18-13-11-14-19-25)32-28(34-29)31-24-26-20-15-12-16-21-26/h11-16,18-21H,2-10,17,22-24H2,1H3,(H2,30,31,32,33,34)
InChIKeyKGLNOOPXSYZCHN-UHFFFAOYSA-N
MW491.75 g/mol
LogP8.11
Rot. Bonds18

About 2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine

2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine (PubChem CID 159127421) has the molecular formula C29H41N5S and a molecular weight of 491.75 g/mol. Its IUPAC name is 2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
PubChem CID159127421
Molecular FormulaC29H41N5S
Molecular Weight491.75 g/mol
Exact Mass491.31
IUPAC Name2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCSc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1
InChIInChI=1S/C29H41N5S/c1-2-3-4-5-6-7-8-9-10-17-22-35-29-33-27(30-23-25-18-13-11-14-19-25)32-28(34-29)31-24-26-20-15-12-16-21-26/h11-16,18-21H,2-10,17,22-24H2,1H3,(H2,30,31,32,33,34)
InChIKeyKGLNOOPXSYZCHN-UHFFFAOYSA-N
XLogP8.11
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine
CID 11093629
2-N-benzyl-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 7589426
2-N-benzyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112915678
1-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-4-[4-[[4-(hexylamino)-6-hexylsulfanyl-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione
CID 89056224
2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine
CID 19935567
N'-(4-decylsulfanyl-6-methyl-1,3,5-triazin-2-yl)-N-methylethane-1,2-diamine
CID 118932888
2-N-[2-[[4-[2-[[4-[2-[[4-[2-[[4-[2-[[4-(methylamino)-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine
CID 118933409
2-[[4-[2-[[4-[2-[[4-[2-[[4-[2-[[4-(methylamino)-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylsulfanyl]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylsulfanyl]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylsulfanyl]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethylsulfanyl]-6-pentylsulfanyl-1,3,5-triazin-2-yl]amino]ethanethiol
CID 118921041
4-chloro-N-methyl-6-octylsulfanyl-1,3,5-triazin-2-amine
CID 167281206
5-octylsulfanyl-2-phenyltetrazole
CID 169445007

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine (CID 159127421) is 2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine is CCCCCCCCCCCCSc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine?
The InChIKey is KGLNOOPXSYZCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5S/c1-2-3-4-5-6-7-8-9-10-17-22-35-29-33-27(30-23-25-18-13-11-14-19-25)32-28(34-29)31-24-26-20-15-12-16-21-26/h11-16,18-21H,2-10,17,22-24H2,1H3,(H2,30,31,32,33,34).
What are the key properties of 2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine?
2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine has a molecular weight of 491.75 g/mol, XLogP of 8.11, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 159127421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).