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

C20H23ClN4O2S — CID 18835582

IUPAC(4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N\NC(N)=S)CC(C)(C)C3)cc1Cl
InChIInChI=1S/C20H23ClN4O2S/c1-10-5-6-12(7-13(10)21)23-18(26)17-11(2)16-14(24-25-19(22)28)8-20(3,4)9-15(16)27-17/h5-7H,8-9H2,1-4H3,(H,23,26)(H3,22,25,28)/b24-14-
InChIKeyMRLZJBSGNXXLHW-OYKKKHCWSA-N
MW418.95 g/mol
LogP4.31
Rot. Bonds3

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

(4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835582) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is (4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835582
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name(4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N\NC(N)=S)CC(C)(C)C3)cc1Cl
InChIInChI=1S/C20H23ClN4O2S/c1-10-5-6-12(7-13(10)21)23-18(26)17-11(2)16-14(24-25-19(22)28)8-20(3,4)9-15(16)27-17/h5-7H,8-9H2,1-4H3,(H,23,26)(H3,22,25,28)/b24-14-
InChIKeyMRLZJBSGNXXLHW-OYKKKHCWSA-N
XLogP4.31
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.31
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-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835545
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835633
(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
(4Z)-N-(1,3-benzodioxol-5-yl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835732
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835538
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835603
(4Z)-N-(4-chlorophenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835471
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(3-chloro-4-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155771
(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835795
(4E)-N-(3-chloro-4-methylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161313
(4E)-4-(carbamothioylhydrazinylidene)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162202

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835582) is (4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N\NC(N)=S)CC(C)(C)C3)cc1Cl.
What is the InChIKey of (4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is MRLZJBSGNXXLHW-OYKKKHCWSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-10-5-6-12(7-13(10)21)23-18(26)17-11(2)16-14(24-25-19(22)28)8-20(3,4)9-15(16)27-17/h5-7H,8-9H2,1-4H3,(H,23,26)(H3,22,25,28)/b24-14-.
What are the key properties of (4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 418.95 g/mol, XLogP of 4.31, 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-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).