N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

C23H26N4O2S — CID 111676676

IUPACN-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-17(30-20-7-4-3-5-8-20)15-25-23(24-2)26-16-18-10-12-19(13-11-18)27-22(28)21-9-6-14-29-21/h3-14,17H,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyJQVCVTRXEVYNCV-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.38
Rot. Bonds8

About N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111676676) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111676676
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESC/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-17(30-20-7-4-3-5-8-20)15-25-23(24-2)26-16-18-10-12-19(13-11-18)27-22(28)21-9-6-14-29-21/h3-14,17H,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyJQVCVTRXEVYNCV-UHFFFAOYSA-N
XLogP4.38
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111342994
1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111677582
N-[4-[(2-phenylsulfanylpropanoylamino)methyl]phenyl]furan-2-carboxamide
CID 51327723
N-[4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111621798
N-[4-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111686268
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111677265
N-[4-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111196246
N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111215746
N-[4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111865926
N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111938377
N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111191502
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111134401

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 111676676) is N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is C/N=C(/NCc1ccc(NC(=O)c2ccco2)cc1)NCC(C)Sc1ccccc1.
What is the InChIKey of N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is JQVCVTRXEVYNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-17(30-20-7-4-3-5-8-20)15-25-23(24-2)26-16-18-10-12-19(13-11-18)27-22(28)21-9-6-14-29-21/h3-14,17H,15-16H2,1-2H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111676676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).