N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C20H27IN4O2S — CID 109488006

IUPACN-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-20(2)14-24(9-11-27-20)19(21-3)22-13-15-6-4-7-16(12-15)23-18(25)17-8-5-10-26-17;/h4-8,10,12H,9,11,13-14H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyWZLLRCGEUJDHKO-UHFFFAOYSA-N
MW514.43 g/mol
LogP4.05
Rot. Bonds4

About N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 109488006) has the molecular formula C20H27IN4O2S and a molecular weight of 514.43 g/mol. Its IUPAC name is N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID109488006
Molecular FormulaC20H27IN4O2S
Molecular Weight514.43 g/mol
Exact Mass514.09
IUPAC NameN-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-20(2)14-24(9-11-27-20)19(21-3)22-13-15-6-4-7-16(12-15)23-18(25)17-8-5-10-26-17;/h4-8,10,12H,9,11,13-14H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyWZLLRCGEUJDHKO-UHFFFAOYSA-N
XLogP4.05
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 109488007
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111153316
3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 109487783
N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109442040
N-[3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111205767
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111148340
N-butan-2-yl-3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109488338
4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109488876
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-[4-[[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109452596
N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109487581

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 109488006) is N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)c2ccco2)c1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is WZLLRCGEUJDHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.HI/c1-20(2)14-24(9-11-27-20)19(21-3)22-13-15-6-4-7-16(12-15)23-18(25)17-8-5-10-26-17;/h4-8,10,12H,9,11,13-14H2,1-3H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 514.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 109488006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).