N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C20H21N3O2S — CID 1016545

IUPACN-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C20H21N3O2S/c1-3-23(4-2)16-11-9-15(10-12-16)21-20(26)22-19(24)18-13-14-7-5-6-8-17(14)25-18/h5-13H,3-4H2,1-2H3,(H2,21,22,24,26)
InChIKeyRJTQBDTUGNTKJB-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.41
Rot. Bonds5

About N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1016545) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID1016545
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C20H21N3O2S/c1-3-23(4-2)16-11-9-15(10-12-16)21-20(26)22-19(24)18-13-14-7-5-6-8-17(14)25-18/h5-13H,3-4H2,1-2H3,(H2,21,22,24,26)
InChIKeyRJTQBDTUGNTKJB-UHFFFAOYSA-N
XLogP4.41
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.41
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
butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 2292185
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1340149
5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 3280655
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[4-(diethylamino)phenyl]-2-oxochromene-3-carboxamide
CID 694759
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-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041861
N-[[4-[benzyl(methyl)amino]-3-fluorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041836

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 1016545) is N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is RJTQBDTUGNTKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-3-23(4-2)16-11-9-15(10-12-16)21-20(26)22-19(24)18-13-14-7-5-6-8-17(14)25-18/h5-13H,3-4H2,1-2H3,(H2,21,22,24,26).
What are the key properties of N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1016545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).