1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C18H21F3N3OS+ — CID 7831866

IUPAC1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC[C@H](c2ccco2)[NH+]2CCCC2)c1
InChIInChI=1S/C18H20F3N3OS/c19-18(20,21)13-5-3-6-14(11-13)23-17(26)22-12-15(16-7-4-10-25-16)24-8-1-2-9-24/h3-7,10-11,15H,1-2,8-9,12H2,(H2,22,23,26)/p+1/t15-/m1/s1
InChIKeyKRPIYDWMPXUBNC-OAHLLOKOSA-O
MW384.45 g/mol
LogP3.00
Rot. Bonds5

About 1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 7831866) has the molecular formula C18H21F3N3OS+ and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID7831866
Molecular FormulaC18H21F3N3OS+
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC[C@H](c2ccco2)[NH+]2CCCC2)c1
InChIInChI=1S/C18H20F3N3OS/c19-18(20,21)13-5-3-6-14(11-13)23-17(26)22-12-15(16-7-4-10-25-16)24-8-1-2-9-24/h3-7,10-11,15H,1-2,8-9,12H2,(H2,22,23,26)/p+1/t15-/m1/s1
InChIKeyKRPIYDWMPXUBNC-OAHLLOKOSA-O
XLogP3.00
TPSA41.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8675829
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8683308
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8787990
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8628742
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea
CID 9318401
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 8894644
1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 2455793
1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8658670
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 7831866) is 1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NC[C@H](c2ccco2)[NH+]2CCCC2)c1.
What is the InChIKey of 1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KRPIYDWMPXUBNC-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H20F3N3OS/c19-18(20,21)13-5-3-6-14(11-13)23-17(26)22-12-15(16-7-4-10-25-16)24-8-1-2-9-24/h3-7,10-11,15H,1-2,8-9,12H2,(H2,22,23,26)/p+1/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 384.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 7831866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).