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

C22H28N4O2S — CID 19162588

IUPAC(4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC(C)C)oc2c1/C(=N/NC(=S)Nc1ccccc1)CCC2
InChIInChI=1S/C22H28N4O2S/c1-14(2)12-13-23-21(27)20-15(3)19-17(10-7-11-18(19)28-20)25-26-22(29)24-16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,23,27)(H2,24,26,29)/b25-17+
InChIKeyUAQUJGXIDYHQAZ-KOEQRZSOSA-N
MW412.56 g/mol
LogP4.39
Rot. Bonds6

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

(4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162588) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is (4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162588
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name(4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC(C)C)oc2c1/C(=N/NC(=S)Nc1ccccc1)CCC2
InChIInChI=1S/C22H28N4O2S/c1-14(2)12-13-23-21(27)20-15(3)19-17(10-7-11-18(19)28-20)25-26-22(29)24-16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,23,27)(H2,24,26,29)/b25-17+
InChIKeyUAQUJGXIDYHQAZ-KOEQRZSOSA-N
XLogP4.39
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze (4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162442
(4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162443
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162435
(4E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162467
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155369
1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea
CID 19162556
(4E)-3-methyl-N-(3-methylbutyl)-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159065
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163092
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19162436
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818
[4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162543

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162588) is (4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCC(C)C)oc2c1/C(=N/NC(=S)Nc1ccccc1)CCC2.
What is the InChIKey of (4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is UAQUJGXIDYHQAZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-14(2)12-13-23-21(27)20-15(3)19-17(10-7-11-18(19)28-20)25-26-22(29)24-16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,23,27)(H2,24,26,29)/b25-17+.
What are the key properties of (4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).