[(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea

C16H22N4O2S — CID 19162164

IUPAC[(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea
SMILESCc1c(C(=O)N2CCCCC2)oc2c1/C(=N/NC(N)=S)CCC2
InChIInChI=1S/C16H22N4O2S/c1-10-13-11(18-19-16(17)23)6-5-7-12(13)22-14(10)15(21)20-8-3-2-4-9-20/h2-9H2,1H3,(H3,17,19,23)/b18-11+
InChIKeySNAFTFSZTPFIQT-WOJGMQOQSA-N
MW334.45 g/mol
LogP2.09
Rot. Bonds2

About [(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea

[(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea (PubChem CID 19162164) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is [(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea
PubChem CID19162164
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name[(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea
SMILESCc1c(C(=O)N2CCCCC2)oc2c1/C(=N/NC(N)=S)CCC2
InChIInChI=1S/C16H22N4O2S/c1-10-13-11(18-19-16(17)23)6-5-7-12(13)22-14(10)15(21)20-8-3-2-4-9-20/h2-9H2,1H3,(H3,17,19,23)/b18-11+
InChIKeySNAFTFSZTPFIQT-WOJGMQOQSA-N
XLogP2.09
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.09
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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Related Compounds

N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzamide
CID 19155283
4-methyl-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155280
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163174
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19159982
(4-methylphenyl) (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162239
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835603
(4E)-4-(carbamothioylhydrazinylidene)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162202
ethyl N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162609
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162244
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162188
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162251
[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea
CID 19162214

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea?
The IUPAC name of [(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea (CID 19162164) is [(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea.
What is the SMILES notation for [(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea?
The canonical SMILES for [(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea is Cc1c(C(=O)N2CCCCC2)oc2c1/C(=N/NC(N)=S)CCC2.
What is the InChIKey of [(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea?
The InChIKey is SNAFTFSZTPFIQT-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-10-13-11(18-19-16(17)23)6-5-7-12(13)22-14(10)15(21)20-8-3-2-4-9-20/h2-9H2,1H3,(H3,17,19,23)/b18-11+.
What are the key properties of [(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea?
[(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea has a molecular weight of 334.45 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea is sourced from PubChem (CID 19162164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).