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

C25H28N4O2S — CID 18835673

IUPAC(4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)c1oc2c(c1C)/C(=N\NC(N)=S)CC(C)(C)C2)c1cccc2ccccc12
InChIInChI=1S/C25H28N4O2S/c1-5-29(19-12-8-10-16-9-6-7-11-17(16)19)23(30)22-15(2)21-18(27-28-24(26)32)13-25(3,4)14-20(21)31-22/h6-12H,5,13-14H2,1-4H3,(H3,26,28,32)/b27-18-
InChIKeyIHLJAJVOJSIETL-IMRQLAEWSA-N
MW448.59 g/mol
LogP4.92
Rot. Bonds4

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

(4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835673) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835673
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name(4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)c1oc2c(c1C)/C(=N\NC(N)=S)CC(C)(C)C2)c1cccc2ccccc12
InChIInChI=1S/C25H28N4O2S/c1-5-29(19-12-8-10-16-9-6-7-11-17(16)19)23(30)22-15(2)21-18(27-28-24(26)32)13-25(3,4)14-20(21)31-22/h6-12H,5,13-14H2,1-4H3,(H3,26,28,32)/b27-18-
InChIKeyIHLJAJVOJSIETL-IMRQLAEWSA-N
XLogP4.92
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
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'}

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Related Compounds

(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835777
(4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835574
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835547
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835633
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835603
(5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835679
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835538
(4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835545
(4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835582
(4Z)-N-butan-2-yl-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835697
[(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835532
(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835795

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835673) is (4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide is CCN(C(=O)c1oc2c(c1C)/C(=N\NC(N)=S)CC(C)(C)C2)c1cccc2ccccc12.
What is the InChIKey of (4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is IHLJAJVOJSIETL-IMRQLAEWSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-5-29(19-12-8-10-16-9-6-7-11-17(16)19)23(30)22-15(2)21-18(27-28-24(26)32)13-25(3,4)14-20(21)31-22/h6-12H,5,13-14H2,1-4H3,(H3,26,28,32)/b27-18-.
What are the key properties of (4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).