N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide

C21H23N3O2S — CID 1340149

IUPACN-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-24(5-2)16-12-10-15(11-13-16)22-21(27)23-20(25)19-14(3)17-8-6-7-9-18(17)26-19/h6-13H,4-5H2,1-3H3,(H2,22,23,25,27)
InChIKeyANPJJGFOZPXJNJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.71
Rot. Bonds5

About N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide

N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 1340149) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID1340149
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-24(5-2)16-12-10-15(11-13-16)22-21(27)23-20(25)19-14(3)17-8-6-7-9-18(17)26-19/h6-13H,4-5H2,1-3H3,(H2,22,23,25,27)
InChIKeyANPJJGFOZPXJNJ-UHFFFAOYSA-N
XLogP4.71
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.71
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

3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 880265
N-[(4-acetylphenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1339791
[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506325
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide
CID 741784
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2902673
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1295574
1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 8746989
3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 741782
3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1343003
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2172889
5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 3280655

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide (CID 1340149) is N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is ANPJJGFOZPXJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-24(5-2)16-12-10-15(11-13-16)22-21(27)23-20(25)19-14(3)17-8-6-7-9-18(17)26-19/h6-13H,4-5H2,1-3H3,(H2,22,23,25,27).
What are the key properties of N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 4.71, 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]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1340149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).