1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea

C17H21FN3S2+ — CID 8696897

IUPAC1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
SMILESFc1ccccc1NC(=S)NC[C@H](c1cccs1)[NH+]1CCCC1
InChIInChI=1S/C17H20FN3S2/c18-13-6-1-2-7-14(13)20-17(22)19-12-15(16-8-5-11-23-16)21-9-3-4-10-21/h1-2,5-8,11,15H,3-4,9-10,12H2,(H2,19,20,22)/p+1/t15-/m1/s1
InChIKeyHWLMKRNRUMWTOY-OAHLLOKOSA-O
MW350.51 g/mol
LogP2.59
Rot. Bonds5

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

1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea (PubChem CID 8696897) has the molecular formula C17H21FN3S2+ and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
PubChem CID8696897
Molecular FormulaC17H21FN3S2+
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
SMILESFc1ccccc1NC(=S)NC[C@H](c1cccs1)[NH+]1CCCC1
InChIInChI=1S/C17H20FN3S2/c18-13-6-1-2-7-14(13)20-17(22)19-12-15(16-8-5-11-23-16)21-9-3-4-10-21/h1-2,5-8,11,15H,3-4,9-10,12H2,(H2,19,20,22)/p+1/t15-/m1/s1
InChIKeyHWLMKRNRUMWTOY-OAHLLOKOSA-O
XLogP2.59
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-fluorophenyl)thiourea
CID 8790059
1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8787990
1-(3-methylphenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657265
1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656924
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea
CID 2310167
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8696707
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8628742
1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500283
1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657230
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-naphthalen-1-ylthiourea
CID 8684333
1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328180

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea (CID 8696897) is 1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea is Fc1ccccc1NC(=S)NC[C@H](c1cccs1)[NH+]1CCCC1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea?
The InChIKey is HWLMKRNRUMWTOY-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H20FN3S2/c18-13-6-1-2-7-14(13)20-17(22)19-12-15(16-8-5-11-23-16)21-9-3-4-10-21/h1-2,5-8,11,15H,3-4,9-10,12H2,(H2,19,20,22)/p+1/t15-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea?
1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea has a molecular weight of 350.51 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 8696897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).