(E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane

C25H41N3OS — CID 142522944

IUPAC(E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane
SMILESCC(C)C.Cc1ccc(N/C(N)=C(\N)Sc2cc(C(C)(C)C)c(C)o2)c(C(C)C)c1
InChIInChI=1S/C21H31N3OS.C4H10/c1-12(2)15-10-13(3)8-9-17(15)24-19(22)20(23)26-18-11-16(14(4)25-18)21(5,6)7;1-4(2)3/h8-12,24H,22-23H2,1-7H3;4H,1-3H3/b20-19+;
InChIKeyARNIPKPLNXUUOY-RZLHGTIFSA-N
MW431.69 g/mol
LogP7.23
Rot. Bonds5

About (E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane

(E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane (PubChem CID 142522944) has the molecular formula C25H41N3OS and a molecular weight of 431.69 g/mol. Its IUPAC name is (E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane.

Molecular Properties

Compound Name(E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane
PubChem CID142522944
Molecular FormulaC25H41N3OS
Molecular Weight431.69 g/mol
Exact Mass431.30
IUPAC Name(E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane
SMILESCC(C)C.Cc1ccc(N/C(N)=C(\N)Sc2cc(C(C)(C)C)c(C)o2)c(C(C)C)c1
InChIInChI=1S/C21H31N3OS.C4H10/c1-12(2)15-10-13(3)8-9-17(15)24-19(22)20(23)26-18-11-16(14(4)25-18)21(5,6)7;1-4(2)3/h8-12,24H,22-23H2,1-7H3;4H,1-3H3/b20-19+;
InChIKeyARNIPKPLNXUUOY-RZLHGTIFSA-N
XLogP7.23
TPSA77.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.69
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane?
The IUPAC name of (E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane (CID 142522944) is (E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane.
What is the SMILES notation for (E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane?
The canonical SMILES for (E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane is CC(C)C.Cc1ccc(N/C(N)=C(\N)Sc2cc(C(C)(C)C)c(C)o2)c(C(C)C)c1.
What is the InChIKey of (E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane?
The InChIKey is ARNIPKPLNXUUOY-RZLHGTIFSA-N. The full InChI is InChI=1S/C21H31N3OS.C4H10/c1-12(2)15-10-13(3)8-9-17(15)24-19(22)20(23)26-18-11-16(14(4)25-18)21(5,6)7;1-4(2)3/h8-12,24H,22-23H2,1-7H3;4H,1-3H3/b20-19+;.
What are the key properties of (E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane?
(E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane has a molecular weight of 431.69 g/mol, XLogP of 7.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane is sourced from PubChem (CID 142522944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).