2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane

C28H65B2ClN18O2S3 — CID 162187141

About 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane

2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane (PubChem CID 162187141) has the molecular formula C28H65B2ClN18O2S3 and a molecular weight of 839.23 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane.

Molecular Properties

• Compound Name: 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane
• PubChem CID: 162187141
• Molecular Formula: C28H65B2ClN18O2S3
• Molecular Weight: 839.23 g/mol
• Exact Mass: 838.46
• IUPAC Name: 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane
• SMILES: C.C.C.CCNc1nc(NCCN)nc(SC)n1.CCNc1nc(NCCNB(C)O)nc(SC)n1.CN.CSc1nc(Cl)nc(NCCNB(C)O)n1
• InChI: InChI=1S/C9H19BN6OS.C8H16N6S.C7H13BClN5OS.CH5N.3CH4/c1-4-11-7-14-8(16-9(15-7)18-3)12-5-6-13-10(2)17;1-3-10-6-12-7(11-5-4-9)14-8(13-6)15-2;1-8(15)11-4-3-10-6-12-5(9)13-7(14-6)16-2;1-2;;;/h13,17H,4-6H2,1-3H3,(H2,11,12,14,15,16);3-5,9H2,1-2H3,(H2,10,11,12,13,14);11,15H,3-4H2,1-2H3,(H,10,12,13,14);2H2,1H3;3*1H4
• InChIKey: ZPUOMQUQNQLNFQ-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 292.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.23
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane?

The IUPAC name of 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane (CID 162187141) is 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane.

What is the SMILES notation for 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane?

The canonical SMILES for 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane is C.C.C.CCNc1nc(NCCN)nc(SC)n1.CCNc1nc(NCCNB(C)O)nc(SC)n1.CN.CSc1nc(Cl)nc(NCCNB(C)O)n1.

What is the InChIKey of 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane?

The InChIKey is ZPUOMQUQNQLNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BN6OS.C8H16N6S.C7H13BClN5OS.CH5N.3CH4/c1-4-11-7-14-8(16-9(15-7)18-3)12-5-6-13-10(2)17;1-3-10-6-12-7(11-5-4-9)14-8(13-6)15-2;1-8(15)11-4-3-10-6-12-5(9)13-7(14-6)16-2;1-2;;;/h13,17H,4-6H2,1-3H3,(H2,11,12,14,15,16);3-5,9H2,1-2H3,(H2,10,11,12,13,14);11,15H,3-4H2,1-2H3,(H,10,12,13,14);2H2,1H3;3*1H4.

What are the key properties of 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane?

2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane has a molecular weight of 839.23 g/mol, XLogP of 2.37, 20 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-aminoethyl)-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2-[(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]ethyl]-methylboronamidic acid;N-[2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl]-methylboronamidic acid;methanamine;methane is sourced from PubChem (CID 162187141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).