1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

C18H29N5S — CID 111956761

IUPAC1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C18H29N5S/c1-6-15-8-9-16(24-15)12-21-18(19-7-2)20-11-10-17-13(3)22-23(5)14(17)4/h8-9H,6-7,10-12H2,1-5H3,(H2,19,20,21)
InChIKeyIAVQQUSACXJORI-UHFFFAOYSA-N
MW347.53 g/mol
LogP2.96
Rot. Bonds7

About 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111956761) has the molecular formula C18H29N5S and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111956761
Molecular FormulaC18H29N5S
Molecular Weight347.53 g/mol
Exact Mass347.21
IUPAC Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C18H29N5S/c1-6-15-8-9-16(24-15)12-21-18(19-7-2)20-11-10-17-13(3)22-23(5)14(17)4/h8-9H,6-7,10-12H2,1-5H3,(H2,19,20,21)
InChIKeyIAVQQUSACXJORI-UHFFFAOYSA-N
XLogP2.96
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111957761
2-butyl-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111150920
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-2-hexyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111161437
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950679
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957911
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 109407202
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782039
N-[4-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111950947
1-ethyl-3-(4-methylpentyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951171
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951784
N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111956547

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111956761) is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1ccc(CC)s1)NCCc1c(C)nn(C)c1C.
What is the InChIKey of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is IAVQQUSACXJORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5S/c1-6-15-8-9-16(24-15)12-21-18(19-7-2)20-11-10-17-13(3)22-23(5)14(17)4/h8-9H,6-7,10-12H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 347.53 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111956761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).