N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide

C16H22N4O2S — CID 111892535

IUPACN-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1sccc1C)NCCNC(=O)c1ccco1
InChIInChI=1S/C16H22N4O2S/c1-3-17-16(20-11-14-12(2)6-10-23-14)19-8-7-18-15(21)13-5-4-9-22-13/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyMBOIXIOUPVLFGX-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.13
Rot. Bonds7

About N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111892535) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111892535
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC NameN-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1sccc1C)NCCNC(=O)c1ccco1
InChIInChI=1S/C16H22N4O2S/c1-3-17-16(20-11-14-12(2)6-10-23-14)19-8-7-18-15(21)13-5-4-9-22-13/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyMBOIXIOUPVLFGX-UHFFFAOYSA-N
XLogP2.13
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.13
H-Bond Donors ≤ 53
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

N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111892790
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111938261
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111892764
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 110941120
methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111893901
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111173913
N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893717
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111420326
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111250531
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892991
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111893633

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide (CID 111892535) is N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide is CCN/C(=N\Cc1sccc1C)NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is MBOIXIOUPVLFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-3-17-16(20-11-14-12(2)6-10-23-14)19-8-7-18-15(21)13-5-4-9-22-13/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,18,21)(H2,17,19,20).
What are the key properties of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111892535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).