2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine

C20H32N6S2 — CID 111372513

IUPAC2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)NCCSc1ccccc1
InChIInChI=1S/C20H32N6S2/c1-16(2)15-26-18(24-25-20(26)27-4)11-8-12-22-19(21-3)23-13-14-28-17-9-6-5-7-10-17/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyRXEWVDFSEOTTGX-UHFFFAOYSA-N
MW420.65 g/mol
LogP3.55
Rot. Bonds11

About 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine

2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111372513) has the molecular formula C20H32N6S2 and a molecular weight of 420.65 g/mol. Its IUPAC name is 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111372513
Molecular FormulaC20H32N6S2
Molecular Weight420.65 g/mol
Exact Mass420.21
IUPAC Name2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)NCCSc1ccccc1
InChIInChI=1S/C20H32N6S2/c1-16(2)15-26-18(24-25-20(26)27-4)11-8-12-22-19(21-3)23-13-14-28-17-9-6-5-7-10-17/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyRXEWVDFSEOTTGX-UHFFFAOYSA-N
XLogP3.55
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343784
2-methyl-1-(4-methylpentyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111943451
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171650
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629373
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-pentylguanidine
CID 111128445
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016163
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349012
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111622661
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474991
1-(2-ethylbutyl)-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111891389
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-prop-2-enylguanidine
CID 110982761
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111971581

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111372513) is 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine is C/N=C(\NCCCc1nnc(SC)n1CC(C)C)NCCSc1ccccc1.
What is the InChIKey of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is RXEWVDFSEOTTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6S2/c1-16(2)15-26-18(24-25-20(26)27-4)11-8-12-22-19(21-3)23-13-14-28-17-9-6-5-7-10-17/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine?
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 420.65 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111372513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).