N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide

C16H20F2N6OS — CID 137067759

IUPACN'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide
SMILESCCCSNc1ccc(F)c(C(=O)c2c[nH]c(NC)c2/C(N)=N/N)c1F
InChIInChI=1S/C16H20F2N6OS/c1-3-6-26-24-10-5-4-9(17)12(13(10)18)14(25)8-7-22-16(21-2)11(8)15(19)23-20/h4-5,7,21-22,24H,3,6,20H2,1-2H3,(H2,19,23)
InChIKeyLLHSYCYPXFOVLC-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.61
Rot. Bonds8

About N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide

N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide (PubChem CID 137067759) has the molecular formula C16H20F2N6OS and a molecular weight of 382.44 g/mol. Its IUPAC name is N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide.

Molecular Properties

Compound NameN'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide
PubChem CID137067759
Molecular FormulaC16H20F2N6OS
Molecular Weight382.44 g/mol
Exact Mass382.14
IUPAC NameN'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide
SMILESCCCSNc1ccc(F)c(C(=O)c2c[nH]c(NC)c2/C(N)=N/N)c1F
InChIInChI=1S/C16H20F2N6OS/c1-3-6-26-24-10-5-4-9(17)12(13(10)18)14(25)8-7-22-16(21-2)11(8)15(19)23-20/h4-5,7,21-22,24H,3,6,20H2,1-2H3,(H2,19,23)
InChIKeyLLHSYCYPXFOVLC-UHFFFAOYSA-N
XLogP2.61
TPSA121.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 126731433
2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride
CID 153394408
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 144848017
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-[(1-ethylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 126731443
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 142402685
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate
CID 144584183
6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane
CID 143384163
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(3-methylbutylsulfanylamino)phenyl]methanone
CID 135248788
[3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone
CID 137137678
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
N-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 175094570

Frequently Asked Questions

What is the IUPAC name of N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide?
The IUPAC name of N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide (CID 137067759) is N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide.
What is the SMILES notation for N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide?
The canonical SMILES for N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide is CCCSNc1ccc(F)c(C(=O)c2c[nH]c(NC)c2/C(N)=N/N)c1F.
What is the InChIKey of N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide?
The InChIKey is LLHSYCYPXFOVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N6OS/c1-3-6-26-24-10-5-4-9(17)12(13(10)18)14(25)8-7-22-16(21-2)11(8)15(19)23-20/h4-5,7,21-22,24H,3,6,20H2,1-2H3,(H2,19,23).
What are the key properties of N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide?
N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide has a molecular weight of 382.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide is sourced from PubChem (CID 137067759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).