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

C19H20Cl2N4O2S — CID 18835545

IUPAC(4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2Cl)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C19H20Cl2N4O2S/c1-9-15-13(24-25-18(22)28)7-19(2,3)8-14(15)27-16(9)17(26)23-12-5-4-10(20)6-11(12)21/h4-6H,7-8H2,1-3H3,(H,23,26)(H3,22,25,28)/b24-13-
InChIKeyCYZOUOMXVNPTMM-CFRMEGHHSA-N
MW439.37 g/mol
LogP4.66
Rot. Bonds3

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

(4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835545) has the molecular formula C19H20Cl2N4O2S and a molecular weight of 439.37 g/mol. Its IUPAC name is (4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835545
Molecular FormulaC19H20Cl2N4O2S
Molecular Weight439.37 g/mol
Exact Mass438.07
IUPAC Name(4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2Cl)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C19H20Cl2N4O2S/c1-9-15-13(24-25-18(22)28)7-19(2,3)8-14(15)27-16(9)17(26)23-12-5-4-10(20)6-11(12)21/h4-6H,7-8H2,1-3H3,(H,23,26)(H3,22,25,28)/b24-13-
InChIKeyCYZOUOMXVNPTMM-CFRMEGHHSA-N
XLogP4.66
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.66
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'}

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Related Compounds

(4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835582
(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)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835817
(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835795
N-(2,5-dichlorophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268606
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835538
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835777
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835754
(4Z)-N-(4-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835805
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835603

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835545) is (4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)cc2Cl)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2.
What is the InChIKey of (4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is CYZOUOMXVNPTMM-CFRMEGHHSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2S/c1-9-15-13(24-25-18(22)28)7-19(2,3)8-14(15)27-16(9)17(26)23-12-5-4-10(20)6-11(12)21/h4-6H,7-8H2,1-3H3,(H,23,26)(H3,22,25,28)/b24-13-.
What are the key properties of (4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 439.37 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).