3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide

C16H13N3O2S — CID 741784

IUPAC3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2cccnc2)oc2ccccc12
InChIInChI=1S/C16H13N3O2S/c1-10-12-6-2-3-7-13(12)21-14(10)15(20)19-16(22)18-11-5-4-8-17-9-11/h2-9H,1H3,(H2,18,19,20,22)
InChIKeyDSMCLZSPMNGQKT-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.26
Rot. Bonds2

About 3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide

3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide (PubChem CID 741784) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide
PubChem CID741784
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2cccnc2)oc2ccccc12
InChIInChI=1S/C16H13N3O2S/c1-10-12-6-2-3-7-13(12)21-14(10)15(20)19-16(22)18-11-5-4-8-17-9-11/h2-9H,1H3,(H2,18,19,20,22)
InChIKeyDSMCLZSPMNGQKT-UHFFFAOYSA-N
XLogP3.26
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.26
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

3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 880265
N-[(4-acetylphenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1339791
3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 741782
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1340149
3-methyl-N-pyridin-4-yl-1-benzofuran-2-carboxamide
CID 648777
5-chloro-3-methyl-N-pyridin-3-yl-1-benzofuran-2-carboxamide
CID 17489989
3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1343003
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2902673
3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340380
1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 8001022
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide (CID 741784) is 3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(=S)Nc2cccnc2)oc2ccccc12.
What is the InChIKey of 3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide?
The InChIKey is DSMCLZSPMNGQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-10-12-6-2-3-7-13(12)21-14(10)15(20)19-16(22)18-11-5-4-8-17-9-11/h2-9H,1H3,(H2,18,19,20,22).
What are the key properties of 3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide?
3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide has a molecular weight of 311.37 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 741784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).