N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide

C16H22N4O2S — CID 110938228

IUPACN-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\Cc1ccco1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C16H22N4O2S/c1-2-17-16(20-12-13-6-3-10-22-13)19-9-5-8-18-15(21)14-7-4-11-23-14/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3,(H,18,21)(H2,17,19,20)
InChIKeyMSEAIDCEKNMJJU-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.22
Rot. Bonds8

About N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 110938228) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID110938228
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC NameN-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\Cc1ccco1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C16H22N4O2S/c1-2-17-16(20-12-13-6-3-10-22-13)19-9-5-8-18-15(21)14-7-4-11-23-14/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3,(H,18,21)(H2,17,19,20)
InChIKeyMSEAIDCEKNMJJU-UHFFFAOYSA-N
XLogP2.22
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.22
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-[3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111244196
N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111674796
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111175301
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111673216
N-[3-[[ethylamino-(pentylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111130027
N-[3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111581620
N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110938565
N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111411373
N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111374626
N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 109471821
N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111342682
1-ethyl-2-(furan-2-ylmethyl)-3-(2-thiophen-2-ylpropyl)guanidine
CID 111790014

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 110938228) is N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\Cc1ccco1)NCCCNC(=O)c1cccs1.
What is the InChIKey of N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is MSEAIDCEKNMJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-2-17-16(20-12-13-6-3-10-22-13)19-9-5-8-18-15(21)14-7-4-11-23-14/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3,(H,18,21)(H2,17,19,20).
What are the key properties of N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 110938228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).