N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C22H22FN3O2S — CID 59786830

IUPACN-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCC1CCCCN1c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1F
InChIInChI=1S/C22H22FN3O2S/c1-14-6-4-5-11-26(14)18-10-9-16(13-17(18)23)24-22(29)25-21(27)20-12-15-7-2-3-8-19(15)28-20/h2-3,7-10,12-14H,4-6,11H2,1H3,(H2,24,25,27,29)
InChIKeyVGJYDZLYNRHEOI-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.08
Rot. Bonds3

About N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 59786830) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID59786830
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC NameN-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCC1CCCCN1c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1F
InChIInChI=1S/C22H22FN3O2S/c1-14-6-4-5-11-26(14)18-10-9-16(13-17(18)23)24-22(29)25-21(27)20-12-15-7-2-3-8-19(15)28-20/h2-3,7-10,12-14H,4-6,11H2,1H3,(H2,24,25,27,29)
InChIKeyVGJYDZLYNRHEOI-UHFFFAOYSA-N
XLogP5.08
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-amino-2-(2-methylpiperidin-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 91675417
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041836
cyclohexyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 17128797
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1148416
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315615
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17110266
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 59786830) is N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is CC1CCCCN1c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1F.
What is the InChIKey of N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is VGJYDZLYNRHEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-14-6-4-5-11-26(14)18-10-9-16(13-17(18)23)24-22(29)25-21(27)20-12-15-7-2-3-8-19(15)28-20/h2-3,7-10,12-14H,4-6,11H2,1H3,(H2,24,25,27,29).
What are the key properties of N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59786830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).