1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

C18H21N3O2S — CID 2954454

IUPAC1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCCC1
InChIInChI=1S/C18H21N3O2S/c22-17(21-10-2-1-3-11-21)14-6-8-15(9-7-14)20-18(24)19-13-16-5-4-12-23-16/h4-9,12H,1-3,10-11,13H2,(H2,19,20,24)
InChIKeyHKCHGIXSRUTEDU-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.39
Rot. Bonds4

About 1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 2954454) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID2954454
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCCC1
InChIInChI=1S/C18H21N3O2S/c22-17(21-10-2-1-3-11-21)14-6-8-15(9-7-14)20-18(24)19-13-16-5-4-12-23-16/h4-9,12H,1-3,10-11,13H2,(H2,19,20,24)
InChIKeyHKCHGIXSRUTEDU-UHFFFAOYSA-N
XLogP3.39
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044221
1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea
CID 8626316
N-(furan-2-ylmethyl)-4-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54843208
1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445679
4-(furan-2-ylmethylcarbamothioylamino)-N-methylbenzamide
CID 8628684
N-[4-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 9035306
1-(4-fluorobenzoyl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 18103397
N-(furan-2-ylmethyl)-2-pyrrolidin-1-yl-2-sulfanylideneacetamide
CID 2975846
N-(furan-2-ylmethyl)-4-(phenylcarbamothioylamino)benzamide
CID 28638296
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 43075806
3-(azepan-1-yl)-N-(furan-2-ylmethyl)-3-oxopropanamide
CID 108945088

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 2954454) is 1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is O=C(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCCC1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is HKCHGIXSRUTEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17(21-10-2-1-3-11-21)14-6-8-15(9-7-14)20-18(24)19-13-16-5-4-12-23-16/h4-9,12H,1-3,10-11,13H2,(H2,19,20,24).
What are the key properties of 1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 343.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 2954454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).