(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C17H19N5O2S — CID 19162251

IUPAC(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(N)=S)CCC3)nc1
InChIInChI=1S/C17H19N5O2S/c1-9-6-7-13(19-8-9)20-16(23)15-10(2)14-11(21-22-17(18)25)4-3-5-12(14)24-15/h6-8H,3-5H2,1-2H3,(H3,18,22,25)(H,19,20,23)/b21-11+
InChIKeyCQYLOKXWPIOVRY-SRZZPIQSSA-N
MW357.44 g/mol
LogP2.42
Rot. Bonds3

About (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162251) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162251
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(N)=S)CCC3)nc1
InChIInChI=1S/C17H19N5O2S/c1-9-6-7-13(19-8-9)20-16(23)15-10(2)14-11(21-22-17(18)25)4-3-5-12(14)24-15/h6-8H,3-5H2,1-2H3,(H3,18,22,25)(H,19,20,23)/b21-11+
InChIKeyCQYLOKXWPIOVRY-SRZZPIQSSA-N
XLogP2.42
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_J(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162244
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155368
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158392
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158896
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157384
(4E)-3-methyl-N-(5-methyl-2-pyridinyl)-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156544
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157552
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162923
(4E)-4-(carbamothioylhydrazinylidene)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162202
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162188
(4-methylphenyl) (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162239
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-pyridinyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156814

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162251) is (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(N)=S)CCC3)nc1.
What is the InChIKey of (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is CQYLOKXWPIOVRY-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-9-6-7-13(19-8-9)20-16(23)15-10(2)14-11(21-22-17(18)25)4-3-5-12(14)24-15/h6-8H,3-5H2,1-2H3,(H3,18,22,25)(H,19,20,23)/b21-11+.
What are the key properties of (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).