1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine

C15H29N5S — CID 111628718

IUPAC1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCn1cc(C)cn1)NCCCCSC
InChIInChI=1S/C15H29N5S/c1-4-16-15(17-8-5-6-11-21-3)18-9-7-10-20-13-14(2)12-19-20/h12-13H,4-11H2,1-3H3,(H2,16,17,18)
InChIKeyUWLBLBGQSCCNMH-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.28
Rot. Bonds10

About 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine

1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111628718) has the molecular formula C15H29N5S and a molecular weight of 311.50 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111628718
Molecular FormulaC15H29N5S
Molecular Weight311.50 g/mol
Exact Mass311.21
IUPAC Name1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCn1cc(C)cn1)NCCCCSC
InChIInChI=1S/C15H29N5S/c1-4-16-15(17-8-5-6-11-21-3)18-9-7-10-20-13-14(2)12-19-20/h12-13H,4-11H2,1-3H3,(H2,16,17,18)
InChIKeyUWLBLBGQSCCNMH-UHFFFAOYSA-N
XLogP2.28
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-pentylguanidine;hydroiodide
CID 111760622
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111401566
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125112
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627689
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111769289
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111397611
1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
CID 111628817
1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111204333
1-cyclohexyl-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 110957918
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969220
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689144

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111628718) is 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\CCCn1cc(C)cn1)NCCCCSC.
What is the InChIKey of 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is UWLBLBGQSCCNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5S/c1-4-16-15(17-8-5-6-11-21-3)18-9-7-10-20-13-14(2)12-19-20/h12-13H,4-11H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 311.50 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111628718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).