2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine

C20H37N5S — CID 19935567

IUPAC2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(NC2CCC2)nc(SCCCCC)n1
InChIInChI=1S/C20H37N5S/c1-3-5-7-8-9-10-15-21-18-23-19(22-17-13-12-14-17)25-20(24-18)26-16-11-6-4-2/h17H,3-16H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyPJYRDZVUMJAYDN-UHFFFAOYSA-N
MW379.62 g/mol
LogP5.89
Rot. Bonds15

About 2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine

2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine (PubChem CID 19935567) has the molecular formula C20H37N5S and a molecular weight of 379.62 g/mol. Its IUPAC name is 2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine
PubChem CID19935567
Molecular FormulaC20H37N5S
Molecular Weight379.62 g/mol
Exact Mass379.28
IUPAC Name2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(NC2CCC2)nc(SCCCCC)n1
InChIInChI=1S/C20H37N5S/c1-3-5-7-8-9-10-15-21-18-23-19(22-17-13-12-14-17)25-20(24-18)26-16-11-6-4-2/h17H,3-16H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyPJYRDZVUMJAYDN-UHFFFAOYSA-N
XLogP5.89
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.62
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-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
4-N-heptyl-2-N-(4-methylsulfanylcyclohexyl)-1,3,5-triazine-2,4,6-triamine
CID 140514462
6-chloro-2-N-cyclobutyl-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80827269
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-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421
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-cyclopropyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112907595
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-cyclohexyl-6-ethoxy-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80766247
4-N-cyclohexyl-2-N,2-N-dimethyl-6-N-propyl-1,3,5-triazine-2,4,6-triamine
CID 80766155
2-N-cyclopropyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CID 12979265

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine (CID 19935567) is 2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine is CCCCCCCCNc1nc(NC2CCC2)nc(SCCCCC)n1.
What is the InChIKey of 2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine?
The InChIKey is PJYRDZVUMJAYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5S/c1-3-5-7-8-9-10-15-21-18-23-19(22-17-13-12-14-17)25-20(24-18)26-16-11-6-4-2/h17H,3-16H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine?
2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine has a molecular weight of 379.62 g/mol, XLogP of 5.89, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19935567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).