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

C17H15N3O2S — CID 741781

IUPAC3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1cccnc1NC(=S)NC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C17H15N3O2S/c1-10-6-5-9-18-15(10)19-17(23)20-16(21)14-11(2)12-7-3-4-8-13(12)22-14/h3-9H,1-2H3,(H2,18,19,20,21,23)
InChIKeyFGHQJHHABHZJAJ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.57
Rot. Bonds2

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

3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 741781) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID741781
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1cccnc1NC(=S)NC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C17H15N3O2S/c1-10-6-5-9-18-15(10)19-17(23)20-16(21)14-11(2)12-7-3-4-8-13(12)22-14/h3-9H,1-2H3,(H2,18,19,20,21,23)
InChIKeyFGHQJHHABHZJAJ-UHFFFAOYSA-N
XLogP3.57
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.57
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

Afn-1252
CID 10407120
N-(3-chloropyridin-2-yl)-1-benzofuran-2-carboxamide
CID 949440
N-Methyl-N-[(3-Methyl-1-Benzofuran-2-Yl)methyl]-3-(7-Oxo-5,6,7,8-Tetrahydro-1,8-Naphthyridin-3-Yl)propanamide
CID 57576874
3-methyl-N-[(6-methylpyridin-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 741782
5-ethyl-3-methyl-N-(3-pyridinyl)-1-benzofuran-2-carboxamide
CID 852714
Furan-2-carboxylic acid [6-(2-methoxy-benzoylamino)-pyridin-3-yl]-amide
CID 1449289
N-(4-methylpyridin-2-yl)-1-benzofuran-2-carboxamide
CID 2872083
N'-(3-methyl-1-benzofuran-2-carbonyl)pyridine-4-carbohydrazide
CID 7677977
5-methoxy-3-methyl-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 16382764
3-methyl-N-(5-methyl-2-pyridinyl)-2-benzofurancarboxamide
CID 18106749
3-methyl-N-(4-methylpyridin-2-yl)-1-benzofuran-2-carboxamide
CID 21211963
N-(3-methyl-2-pyridinyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 24239957

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide (CID 741781) is 3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide is Cc1cccnc1NC(=S)NC(=O)c1oc2ccccc2c1C.
What is the InChIKey of 3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is FGHQJHHABHZJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-10-6-5-9-18-15(10)19-17(23)20-16(21)14-11(2)12-7-3-4-8-13(12)22-14/h3-9H,1-2H3,(H2,18,19,20,21,23).
What are the key properties of 3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide?
3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 741781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).