1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine

C14H23N3S — CID 111587983

IUPAC1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine
SMILESCC=CCCN/C(=N/Cc1sccc1C)NCC
InChIInChI=1S/C14H23N3S/c1-4-6-7-9-16-14(15-5-2)17-11-13-12(3)8-10-18-13/h4,6,8,10H,5,7,9,11H2,1-3H3,(H2,15,16,17)
InChIKeyCNCYPDNFMMOFGM-UHFFFAOYSA-N
MW265.43 g/mol
LogP3.08
Rot. Bonds6

About 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine

1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine (PubChem CID 111587983) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine
PubChem CID111587983
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine
SMILESCC=CCCN/C(=N/Cc1sccc1C)NCC
InChIInChI=1S/C14H23N3S/c1-4-6-7-9-16-14(15-5-2)17-11-13-12(3)8-10-18-13/h4,6,8,10H,5,7,9,11H2,1-3H3,(H2,15,16,17)
InChIKeyCNCYPDNFMMOFGM-UHFFFAOYSA-N
XLogP3.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111893901
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111892764
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111893633
N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893717
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine
CID 111587867
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893685
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111892790
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893676
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine
CID 111587673
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111999404

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine?
The IUPAC name of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine (CID 111587983) is 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine?
The canonical SMILES for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine is CC=CCCN/C(=N/Cc1sccc1C)NCC.
What is the InChIKey of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine?
The InChIKey is CNCYPDNFMMOFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-4-6-7-9-16-14(15-5-2)17-11-13-12(3)8-10-18-13/h4,6,8,10H,5,7,9,11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine?
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine has a molecular weight of 265.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine is sourced from PubChem (CID 111587983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).