1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea

C17H20ClFN3OS+ — CID 8675829

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
SMILESFc1ccc(NC(=S)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1Cl
InChIInChI=1S/C17H19ClFN3OS/c18-13-10-12(5-6-14(13)19)21-17(24)20-11-15(16-4-3-9-23-16)22-7-1-2-8-22/h3-6,9-10,15H,1-2,7-8,11H2,(H2,20,21,24)/p+1/t15-/m1/s1
InChIKeyPQGBMNNZCUHIDO-OAHLLOKOSA-O
MW368.89 g/mol
LogP2.78
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea (PubChem CID 8675829) has the molecular formula C17H20ClFN3OS+ and a molecular weight of 368.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
PubChem CID8675829
Molecular FormulaC17H20ClFN3OS+
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
SMILESFc1ccc(NC(=S)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1Cl
InChIInChI=1S/C17H19ClFN3OS/c18-13-10-12(5-6-14(13)19)21-17(24)20-11-15(16-4-3-9-23-16)22-7-1-2-8-22/h3-6,9-10,15H,1-2,7-8,11H2,(H2,20,21,24)/p+1/t15-/m1/s1
InChIKeyPQGBMNNZCUHIDO-OAHLLOKOSA-O
XLogP2.78
TPSA41.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.78
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-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 7831866
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8683308
1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8787990
1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 8788006
1-(3-chloro-4-fluorophenyl)-3-[2-(furan-2-yl)-2-morpholin-4-ylethyl]thiourea
CID 21008738
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8628742
1-(4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea
CID 9318401
1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8658670
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 7780349
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea (CID 8675829) is 1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea is Fc1ccc(NC(=S)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
The InChIKey is PQGBMNNZCUHIDO-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H19ClFN3OS/c18-13-10-12(5-6-14(13)19)21-17(24)20-11-15(16-4-3-9-23-16)22-7-1-2-8-22/h3-6,9-10,15H,1-2,7-8,11H2,(H2,20,21,24)/p+1/t15-/m1/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea has a molecular weight of 368.89 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea is sourced from PubChem (CID 8675829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).