[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea

C18H27N5O2S — CID 18835603

IUPAC[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
SMILESCc1c(C(=O)N2CCN(C)CC2)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C18H27N5O2S/c1-11-14-12(20-21-17(19)26)9-18(2,3)10-13(14)25-15(11)16(24)23-7-5-22(4)6-8-23/h5-10H2,1-4H3,(H3,19,21,26)/b20-12-
InChIKeyIZUDMMQBZCIKLP-NDENLUEZSA-N
MW377.51 g/mol
LogP1.49
Rot. Bonds2

About [(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea

[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea (PubChem CID 18835603) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is [(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
PubChem CID18835603
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
SMILESCc1c(C(=O)N2CCN(C)CC2)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C18H27N5O2S/c1-11-14-12(20-21-17(19)26)9-18(2,3)10-13(14)25-15(11)16(24)23-7-5-22(4)6-8-23/h5-10H2,1-4H3,(H3,19,21,26)/b20-12-
InChIKeyIZUDMMQBZCIKLP-NDENLUEZSA-N
XLogP1.49
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-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-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835701
[(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835532
(4Z)-4-(carbamoylhydrazinylidene)-N,3,6,6-tetramethyl-N-(1-methylpiperidin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835705
[(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea
CID 19162164
(4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835574
(4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835545
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
CID 18835267
(4Z)-N-butan-2-yl-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835697
(4Z)-4-(carbamothioylhydrazinylidene)-N-ethyl-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835673
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835547
[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 6228930

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea (CID 18835603) is [(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea is Cc1c(C(=O)N2CCN(C)CC2)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2.
What is the InChIKey of [(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea?
The InChIKey is IZUDMMQBZCIKLP-NDENLUEZSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-11-14-12(20-21-17(19)26)9-18(2,3)10-13(14)25-15(11)16(24)23-7-5-22(4)6-8-23/h5-10H2,1-4H3,(H3,19,21,26)/b20-12-.
What are the key properties of [(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea?
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea has a molecular weight of 377.51 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea is sourced from PubChem (CID 18835603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).