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

C18H28N6O2S — CID 18835538

IUPAC(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NN2CCN(C)CC2)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C18H28N6O2S/c1-11-14-12(20-21-17(19)27)9-18(2,3)10-13(14)26-15(11)16(25)22-24-7-5-23(4)6-8-24/h5-10H2,1-4H3,(H,22,25)(H3,19,21,27)/b20-12-
InChIKeyUDKCKRDDCRNXJL-NDENLUEZSA-N
MW392.53 g/mol
LogP0.99
Rot. Bonds3

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

(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835538) has the molecular formula C18H28N6O2S and a molecular weight of 392.53 g/mol. Its IUPAC name is (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835538
Molecular FormulaC18H28N6O2S
Molecular Weight392.53 g/mol
Exact Mass392.20
IUPAC Name(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NN2CCN(C)CC2)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C18H28N6O2S/c1-11-14-12(20-21-17(19)27)9-18(2,3)10-13(14)26-15(11)16(25)22-24-7-5-23(4)6-8-24/h5-10H2,1-4H3,(H,22,25)(H3,19,21,27)/b20-12-
InChIKeyUDKCKRDDCRNXJL-NDENLUEZSA-N
XLogP0.99
TPSA99.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 50.99
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

[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835603
[(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835532
(4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835574
(4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835582
(4Z)-4-(carbamoylhydrazinylidene)-N,3,6,6-tetramethyl-N-(1-methylpiperidin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835705
(4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835545
(4Z)-N-butan-2-yl-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835697
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835633
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835547
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835701
(4Z)-N-(4-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835805
(4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835673

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835538) is (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NN2CCN(C)CC2)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2.
What is the InChIKey of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is UDKCKRDDCRNXJL-NDENLUEZSA-N. The full InChI is InChI=1S/C18H28N6O2S/c1-11-14-12(20-21-17(19)27)9-18(2,3)10-13(14)26-15(11)16(25)22-24-7-5-23(4)6-8-24/h5-10H2,1-4H3,(H,22,25)(H3,19,21,27)/b20-12-.
What are the key properties of (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 392.53 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(4-methylpiperazin-1-yl)-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).