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

C18H16N2O2S — CID 880265

IUPAC3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C18H16N2O2S/c1-11-7-9-13(10-8-11)19-18(23)20-17(21)16-12(2)14-5-3-4-6-15(14)22-16/h3-10H,1-2H3,(H2,19,20,21,23)
InChIKeyOLVSLDPDSAENEI-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.18
Rot. Bonds2

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

3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 880265) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID880265
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C18H16N2O2S/c1-11-7-9-13(10-8-11)19-18(23)20-17(21)16-12(2)14-5-3-4-6-15(14)22-16/h3-10H,1-2H3,(H2,19,20,21,23)
InChIKeyOLVSLDPDSAENEI-UHFFFAOYSA-N
XLogP4.18
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetylphenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1339791
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1340149
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-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2172889
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
1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 8001022
3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1343003
3-methyl-N'-(4-methylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 27608073
3-methyl-N-pyridin-4-yl-1-benzofuran-2-carboxamide
CID 648777
N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2178225

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (CID 880265) is 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is Cc1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1.
What is the InChIKey of 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is OLVSLDPDSAENEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-11-7-9-13(10-8-11)19-18(23)20-17(21)16-12(2)14-5-3-4-6-15(14)22-16/h3-10H,1-2H3,(H2,19,20,21,23).
What are the key properties of 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 880265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).