N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide

C19H25ClN4O2S — CID 111775922

IUPACN-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4O2S/c1-14-8-12-26-17(14)18(25)22-9-3-10-23-19(21-2)24-11-13-27-16-6-4-15(20)5-7-16/h4-8,12H,3,9-11,13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyGWDXDIUHRNJNSG-UHFFFAOYSA-N
MW408.96 g/mol
LogP3.32
Rot. Bonds9

About N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide

N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide (PubChem CID 111775922) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
PubChem CID111775922
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC NameN-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4O2S/c1-14-8-12-26-17(14)18(25)22-9-3-10-23-19(21-2)24-11-13-27-16-6-4-15(20)5-7-16/h4-8,12H,3,9-11,13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyGWDXDIUHRNJNSG-UHFFFAOYSA-N
XLogP3.32
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 53.32
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

3-methyl-N-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111773264
3-methyl-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 109471502
N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 111774744
N-[3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776817
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111371923
3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 111775513
3-methyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]furan-2-carboxamide;hydroiodide
CID 111439289
3-methyl-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111770840
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111371922
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111372109
3-methyl-N-[3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111774252
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111371817

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide (CID 111775922) is N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide is C/N=C(\NCCCNC(=O)c1occc1C)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The InChIKey is GWDXDIUHRNJNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-14-8-12-26-17(14)18(25)22-9-3-10-23-19(21-2)24-11-13-27-16-6-4-15(20)5-7-16/h4-8,12H,3,9-11,13H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide has a molecular weight of 408.96 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 111775922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).