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

C19H28N4O2S — CID 18835532

IUPAC[(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
SMILESCc1c(C(=O)N2CCCCC2C)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C19H28N4O2S/c1-11-7-5-6-8-23(11)17(24)16-12(2)15-13(21-22-18(20)26)9-19(3,4)10-14(15)25-16/h11H,5-10H2,1-4H3,(H3,20,22,26)/b21-13-
InChIKeyWKRWTPXURKFRMB-BKUYFWCQSA-N
MW376.53 g/mol
LogP3.11
Rot. Bonds2

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

[(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea (PubChem CID 18835532) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is [(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
PubChem CID18835532
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name[(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
SMILESCc1c(C(=O)N2CCCCC2C)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C19H28N4O2S/c1-11-7-5-6-8-23(11)17(24)16-12(2)15-13(21-22-18(20)26)9-19(3,4)10-14(15)25-16/h11H,5-10H2,1-4H3,(H3,20,22,26)/b21-13-
InChIKeyWKRWTPXURKFRMB-BKUYFWCQSA-N
XLogP3.11
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea (CID 18835532) is [(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea is Cc1c(C(=O)N2CCCCC2C)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2.
What is the InChIKey of [(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea?
The InChIKey is WKRWTPXURKFRMB-BKUYFWCQSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-11-7-5-6-8-23(11)17(24)16-12(2)15-13(21-22-18(20)26)9-19(3,4)10-14(15)25-16/h11H,5-10H2,1-4H3,(H3,20,22,26)/b21-13-.
What are the key properties of [(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea?
[(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea has a molecular weight of 376.53 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3,6,6-trimethyl-2-(2-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea is sourced from PubChem (CID 18835532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).