4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine

C20H38N4S2 — CID 19935568

IUPAC4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
SMILESCCCCCCSc1nc(NCCCCC)nc(SCCCCCC)n1
InChIInChI=1S/C20H38N4S2/c1-4-7-10-13-16-25-19-22-18(21-15-12-9-6-3)23-20(24-19)26-17-14-11-8-5-2/h4-17H2,1-3H3,(H,21,22,23,24)
InChIKeyAYNXTNAJRRTWRV-UHFFFAOYSA-N
MW398.69 g/mol
LogP6.82
Rot. Bonds17

About 4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine

4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine (PubChem CID 19935568) has the molecular formula C20H38N4S2 and a molecular weight of 398.69 g/mol. Its IUPAC name is 4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
PubChem CID19935568
Molecular FormulaC20H38N4S2
Molecular Weight398.69 g/mol
Exact Mass398.25
IUPAC Name4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
SMILESCCCCCCSc1nc(NCCCCC)nc(SCCCCCC)n1
InChIInChI=1S/C20H38N4S2/c1-4-7-10-13-16-25-19-22-18(21-15-12-9-6-3)23-20(24-19)26-17-14-11-8-5-2/h4-17H2,1-3H3,(H,21,22,23,24)
InChIKeyAYNXTNAJRRTWRV-UHFFFAOYSA-N
XLogP6.82
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.69
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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-[[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
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-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421
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
4-chloro-N-methyl-6-octylsulfanyl-1,3,5-triazin-2-amine
CID 167281206
6-butylsulfanyl-2-N,2-N-diethyl-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80884317
N-ethyl-4-pentylsulfanyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 107765332
[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
CID 158284929
2-N,4-N-didecyl-1,3,5-triazine-2,4,6-triamine
CID 68586329
N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
CID 110192063

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine (CID 19935568) is 4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine is CCCCCCSc1nc(NCCCCC)nc(SCCCCCC)n1.
What is the InChIKey of 4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine?
The InChIKey is AYNXTNAJRRTWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4S2/c1-4-7-10-13-16-25-19-22-18(21-15-12-9-6-3)23-20(24-19)26-17-14-11-8-5-2/h4-17H2,1-3H3,(H,21,22,23,24).
What are the key properties of 4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine?
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine has a molecular weight of 398.69 g/mol, XLogP of 6.82, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 19935568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).