(4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C18H18N4O4S — CID 19162134

IUPAC(4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2c1/C(=N/NC(N)=S)CCC2
InChIInChI=1S/C18H18N4O4S/c1-9-15-11(21-22-18(19)27)3-2-4-13(15)26-16(9)17(23)20-10-5-6-12-14(7-10)25-8-24-12/h5-7H,2-4,8H2,1H3,(H,20,23)(H3,19,22,27)/b21-11+
InChIKeyBWZSQQALSMVKDF-SRZZPIQSSA-N
MW386.43 g/mol
LogP2.44
Rot. Bonds3

About (4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162134) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is (4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162134
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name(4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2c1/C(=N/NC(N)=S)CCC2
InChIInChI=1S/C18H18N4O4S/c1-9-15-11(21-22-18(19)27)3-2-4-13(15)26-16(9)17(23)20-10-5-6-12-14(7-10)25-8-24-12/h5-7H,2-4,8H2,1H3,(H,20,23)(H3,19,22,27)/b21-11+
InChIKeyBWZSQQALSMVKDF-SRZZPIQSSA-N
XLogP2.44
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158275
(4E)-N-(1,3-benzodioxol-5-yl)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156931
(4E)-4-(carbamothioylhydrazinylidene)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162202
(4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160289
(4Z)-N-(1,3-benzodioxol-5-yl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835732
(4E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161923
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162244
N-[(E)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158566
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162251
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162188
(4E)-4-(carbamoylhydrazinylidene)-3-methyl-N-(4-propan-2-ylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161987
(4E)-4-(carbamoylhydrazinylidene)-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161950

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162134) is (4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2c1/C(=N/NC(N)=S)CCC2.
What is the InChIKey of (4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is BWZSQQALSMVKDF-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-9-15-11(21-22-18(19)27)3-2-4-13(15)26-16(9)17(23)20-10-5-6-12-14(7-10)25-8-24-12/h5-7H,2-4,8H2,1H3,(H,20,23)(H3,19,22,27)/b21-11+.
What are the key properties of (4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).