1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea

C17H21N3OS — CID 8626316

IUPAC1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea
SMILESS=C(NCc1ccco1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C17H21N3OS/c22-17(18-13-16-5-4-12-21-16)19-14-6-8-15(9-7-14)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11,13H2,(H2,18,19,22)
InChIKeyQYGAOIQNRXKBMQ-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.76
Rot. Bonds4

About 1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea

1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea (PubChem CID 8626316) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea
PubChem CID8626316
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea
SMILESS=C(NCc1ccco1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C17H21N3OS/c22-17(18-13-16-5-4-12-21-16)19-14-6-8-15(9-7-14)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11,13H2,(H2,18,19,22)
InChIKeyQYGAOIQNRXKBMQ-UHFFFAOYSA-N
XLogP3.76
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 2954454
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(furan-2-ylmethyl)thiourea
CID 6924142
1-N-(furan-2-ylmethyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109046634
N-(furan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 53282405
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
1-(furan-2-ylmethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 46251268
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778758
N-(furan-2-ylmethyl)-6-(4-piperidin-1-ylanilino)pyridazine-3-carboxamide
CID 109117643
4-(furan-2-ylmethylcarbamothioylamino)-N-methylbenzamide
CID 8628684
N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
CID 100624395
N-(furan-2-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)pyridine-4-carboxamide
CID 109169290

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea (CID 8626316) is 1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea is S=C(NCc1ccco1)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea?
The InChIKey is QYGAOIQNRXKBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c22-17(18-13-16-5-4-12-21-16)19-14-6-8-15(9-7-14)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11,13H2,(H2,18,19,22).
What are the key properties of 1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea?
1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea has a molecular weight of 315.44 g/mol, XLogP of 3.76, 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-piperidin-1-ylphenyl)thiourea is sourced from PubChem (CID 8626316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).