2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine

C14H27N5S2 — CID 21437140

IUPAC2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCSCN(CC(C)C)c1nc(NC(C)C)nc(SC)n1
InChIInChI=1S/C14H27N5S2/c1-7-21-9-19(8-10(2)3)13-16-12(15-11(4)5)17-14(18-13)20-6/h10-11H,7-9H2,1-6H3,(H,15,16,17,18)
InChIKeyPVAQZIZMEFYMAB-UHFFFAOYSA-N
MW329.54 g/mol
LogP3.59
Rot. Bonds9

About 2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine

2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 21437140) has the molecular formula C14H27N5S2 and a molecular weight of 329.54 g/mol. Its IUPAC name is 2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID21437140
Molecular FormulaC14H27N5S2
Molecular Weight329.54 g/mol
Exact Mass329.17
IUPAC Name2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCSCN(CC(C)C)c1nc(NC(C)C)nc(SC)n1
InChIInChI=1S/C14H27N5S2/c1-7-21-9-19(8-10(2)3)13-16-12(15-11(4)5)17-14(18-13)20-6/h10-11H,7-9H2,1-6H3,(H,15,16,17,18)
InChIKeyPVAQZIZMEFYMAB-UHFFFAOYSA-N
XLogP3.59
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine (CID 21437140) is 2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine is CCSCN(CC(C)C)c1nc(NC(C)C)nc(SC)n1.
What is the InChIKey of 2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is PVAQZIZMEFYMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5S2/c1-7-21-9-19(8-10(2)3)13-16-12(15-11(4)5)17-14(18-13)20-6/h10-11H,7-9H2,1-6H3,(H,15,16,17,18).
What are the key properties of 2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 329.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 21437140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).