3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide

C17H25IN4O2S — CID 111775513

IUPAC3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1occc1C)NCCc1cccs1.I
InChIInChI=1S/C17H24N4O2S.HI/c1-13-7-11-23-15(13)16(22)19-8-4-9-20-17(18-2)21-10-6-14-5-3-12-24-14;/h3,5,7,11-12H,4,6,8-10H2,1-2H3,(H,19,22)(H2,18,20,21);1H
InChIKeySTZNGJFSKNSZLG-UHFFFAOYSA-N
MW476.38 g/mol
LogP2.80
Rot. Bonds8

About 3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide

3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide (PubChem CID 111775513) has the molecular formula C17H25IN4O2S and a molecular weight of 476.38 g/mol. Its IUPAC name is 3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
PubChem CID111775513
Molecular FormulaC17H25IN4O2S
Molecular Weight476.38 g/mol
Exact Mass476.07
IUPAC Name3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1occc1C)NCCc1cccs1.I
InChIInChI=1S/C17H24N4O2S.HI/c1-13-7-11-23-15(13)16(22)19-8-4-9-20-17(18-2)21-10-6-14-5-3-12-24-14;/h3,5,7,11-12H,4,6,8-10H2,1-2H3,(H,19,22)(H2,18,20,21);1H
InChIKeySTZNGJFSKNSZLG-UHFFFAOYSA-N
XLogP2.80
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 52.80
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111773264
3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 111774619
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111775291
N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776463
3-methyl-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 109471502
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111349578
4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111349836
3-methyl-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111770840
2-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111199575
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773414
3-methyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]furan-2-carboxamide;hydroiodide
CID 111439289
N-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111773557

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of 3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide (CID 111775513) is 3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for 3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for 3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide is C/N=C(/NCCCNC(=O)c1occc1C)NCCc1cccs1.I.
What is the InChIKey of 3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide?
The InChIKey is STZNGJFSKNSZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.HI/c1-13-7-11-23-15(13)16(22)19-8-4-9-20-17(18-2)21-10-6-14-5-3-12-24-14;/h3,5,7,11-12H,4,6,8-10H2,1-2H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of 3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide?
3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide has a molecular weight of 476.38 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111775513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).