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

C20H29N5S — CID 111557098

IUPAC1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCCc1cnn(C)c1
InChIInChI=1S/C20H29N5S/c1-3-21-19(22-13-7-8-17-14-24-25(2)15-17)23-16-20(11-12-20)26-18-9-5-4-6-10-18/h4-6,9-10,14-15H,3,7-8,11-13,16H2,1-2H3,(H2,21,22,23)
InChIKeyZJGKIGRNOFNIKJ-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.23
Rot. Bonds9

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

1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (PubChem CID 111557098) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
PubChem CID111557098
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCCc1cnn(C)c1
InChIInChI=1S/C20H29N5S/c1-3-21-19(22-13-7-8-17-14-24-25(2)15-17)23-16-20(11-12-20)26-18-9-5-4-6-10-18/h4-6,9-10,14-15H,3,7-8,11-13,16H2,1-2H3,(H2,21,22,23)
InChIKeyZJGKIGRNOFNIKJ-UHFFFAOYSA-N
XLogP3.23
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.23
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

2-(cyclopropylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111869810
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372509
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111572708
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292474
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111390102
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557223
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557444
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557819
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557443
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111611110
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557554

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (CID 111557098) is 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is CCN/C(=N\CC1(Sc2ccccc2)CC1)NCCCc1cnn(C)c1.
What is the InChIKey of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The InChIKey is ZJGKIGRNOFNIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-3-21-19(22-13-7-8-17-14-24-25(2)15-17)23-16-20(11-12-20)26-18-9-5-4-6-10-18/h4-6,9-10,14-15H,3,7-8,11-13,16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine has a molecular weight of 371.55 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111557098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).