(4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide

C21H26N4O2S — CID 18835574

IUPAC(4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCc1ccc(NC(=O)c2oc3c(c2C)/C(=N\NC(N)=S)CC(C)(C)C3)cc1
InChIInChI=1S/C21H26N4O2S/c1-5-13-6-8-14(9-7-13)23-19(26)18-12(2)17-15(24-25-20(22)28)10-21(3,4)11-16(17)27-18/h6-9H,5,10-11H2,1-4H3,(H,23,26)(H3,22,25,28)/b24-15-
InChIKeyICZJNXMAAUWBJP-IWIPYMOSSA-N
MW398.53 g/mol
LogP3.91
Rot. Bonds4

About (4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide

(4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835574) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is (4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835574
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name(4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCc1ccc(NC(=O)c2oc3c(c2C)/C(=N\NC(N)=S)CC(C)(C)C3)cc1
InChIInChI=1S/C21H26N4O2S/c1-5-13-6-8-14(9-7-13)23-19(26)18-12(2)17-15(24-25-20(22)28)10-21(3,4)11-16(17)27-18/h6-9H,5,10-11H2,1-4H3,(H,23,26)(H3,22,25,28)/b24-15-
InChIKeyICZJNXMAAUWBJP-IWIPYMOSSA-N
XLogP3.91
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.91
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 (4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835574) is (4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is CCc1ccc(NC(=O)c2oc3c(c2C)/C(=N\NC(N)=S)CC(C)(C)C3)cc1.
What is the InChIKey of (4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is ICZJNXMAAUWBJP-IWIPYMOSSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-5-13-6-8-14(9-7-13)23-19(26)18-12(2)17-15(24-25-20(22)28)10-21(3,4)11-16(17)27-18/h6-9H,5,10-11H2,1-4H3,(H,23,26)(H3,22,25,28)/b24-15-.
What are the key properties of (4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).