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

C23H25N5O2S — CID 18835547

IUPAC(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3c(c2C)/C(=N\NC(N)=S)CC(C)(C)C3)c2ccccc2n1
InChIInChI=1S/C23H25N5O2S/c1-12-9-16(14-7-5-6-8-15(14)25-12)26-21(29)20-13(2)19-17(27-28-22(24)31)10-23(3,4)11-18(19)30-20/h5-9H,10-11H2,1-4H3,(H3,24,28,31)(H,25,26,29)/b27-17-
InChIKeyFCLVVLCDLOYGBT-PKAZHMFMSA-N
MW435.55 g/mol
LogP4.21
Rot. Bonds3

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

(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835547) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835547
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3c(c2C)/C(=N\NC(N)=S)CC(C)(C)C3)c2ccccc2n1
InChIInChI=1S/C23H25N5O2S/c1-12-9-16(14-7-5-6-8-15(14)25-12)26-21(29)20-13(2)19-17(27-28-22(24)31)10-23(3,4)11-18(19)30-20/h5-9H,10-11H2,1-4H3,(H3,24,28,31)(H,25,26,29)/b27-17-
InChIKeyFCLVVLCDLOYGBT-PKAZHMFMSA-N
XLogP4.21
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835547) is (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1cc(NC(=O)c2oc3c(c2C)/C(=N\NC(N)=S)CC(C)(C)C3)c2ccccc2n1.
What is the InChIKey of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is FCLVVLCDLOYGBT-PKAZHMFMSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-12-9-16(14-7-5-6-8-15(14)25-12)26-21(29)20-13(2)19-17(27-28-22(24)31)10-23(3,4)11-18(19)30-20/h5-9H,10-11H2,1-4H3,(H3,24,28,31)(H,25,26,29)/b27-17-.
What are the key properties of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).