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

C16H17N5O2S — CID 19162244

IUPAC(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccn2)oc2c1/C(=N/NC(N)=S)CCC2
InChIInChI=1S/C16H17N5O2S/c1-9-13-10(20-21-16(17)24)5-4-6-11(13)23-14(9)15(22)19-12-7-2-3-8-18-12/h2-3,7-8H,4-6H2,1H3,(H3,17,21,24)(H,18,19,22)/b20-10+
InChIKeyLNGOMCJYUHOFKJ-KEBDBYFISA-N
MW343.41 g/mol
LogP2.11
Rot. Bonds3

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

(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162244) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162244
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccn2)oc2c1/C(=N/NC(N)=S)CCC2
InChIInChI=1S/C16H17N5O2S/c1-9-13-10(20-21-16(17)24)5-4-6-11(13)23-14(9)15(22)19-12-7-2-3-8-18-12/h2-3,7-8H,4-6H2,1H3,(H3,17,21,24)(H,18,19,22)/b20-10+
InChIKeyLNGOMCJYUHOFKJ-KEBDBYFISA-N
XLogP2.11
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.11
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-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162251
(4E)-3-methyl-4-(phenylhydrazinylidene)-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161910
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162188
(4E)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160231
(4E)-4-(carbamothioylhydrazinylidene)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162202
(4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162134
N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158676
N-[(E)-[3-methyl-2-[(2-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158667
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-pyridinyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156814
(4E)-3-methyl-N-(6-methyl-2-pyridinyl)-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160068
N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158591
[(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea
CID 19162164

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162244) is (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccn2)oc2c1/C(=N/NC(N)=S)CCC2.
What is the InChIKey of (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is LNGOMCJYUHOFKJ-KEBDBYFISA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-9-13-10(20-21-16(17)24)5-4-6-11(13)23-14(9)15(22)19-12-7-2-3-8-18-12/h2-3,7-8H,4-6H2,1H3,(H3,17,21,24)(H,18,19,22)/b20-10+.
What are the key properties of (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.11, 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-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).