N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C24H20FN3O2S — CID 21041836

IUPACN-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCN(Cc1ccccc1)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1F
InChIInChI=1S/C24H20FN3O2S/c1-28(15-16-7-3-2-4-8-16)20-12-11-18(14-19(20)25)26-24(31)27-23(29)22-13-17-9-5-6-10-21(17)30-22/h2-14H,15H2,1H3,(H2,26,27,29,31)
InChIKeyKPNHKTCBHLYOHJ-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.34
Rot. Bonds5

About N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 21041836) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID21041836
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC NameN-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCN(Cc1ccccc1)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1F
InChIInChI=1S/C24H20FN3O2S/c1-28(15-16-7-3-2-4-8-16)20-12-11-18(14-19(20)25)26-24(31)27-23(29)22-13-17-9-5-6-10-21(17)30-22/h2-14H,15H2,1H3,(H2,26,27,29,31)
InChIKeyKPNHKTCBHLYOHJ-UHFFFAOYSA-N
XLogP5.34
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
N-[[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786830
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340360
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041833
N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315615
butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 2292185
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277

Frequently Asked Questions

What is the IUPAC name of N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 21041836) is N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide is CN(Cc1ccccc1)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1F.
What is the InChIKey of N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is KPNHKTCBHLYOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-28(15-16-7-3-2-4-8-16)20-12-11-18(14-19(20)25)26-24(31)27-23(29)22-13-17-9-5-6-10-21(17)30-22/h2-14H,15H2,1H3,(H2,26,27,29,31).
What are the key properties of N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21041836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).