1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea

C21H29FN4S+2 — CID 2149819

IUPAC1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C21H27FN4S/c1-16(23-21(27)24-19-10-8-18(22)9-11-19)20(17-6-4-3-5-7-17)26-14-12-25(2)13-15-26/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,27)/p+2/t16-,20-/m1/s1
InChIKeyFPRPXNFJLALCJU-OXQOHEQNSA-P
MW388.56 g/mol
LogP0.66
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea

1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea (PubChem CID 2149819) has the molecular formula C21H29FN4S+2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
PubChem CID2149819
Molecular FormulaC21H29FN4S+2
Molecular Weight388.56 g/mol
Exact Mass388.21
IUPAC Name1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C21H27FN4S/c1-16(23-21(27)24-19-10-8-18(22)9-11-19)20(17-6-4-3-5-7-17)26-14-12-25(2)13-15-26/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,27)/p+2/t16-,20-/m1/s1
InChIKeyFPRPXNFJLALCJU-OXQOHEQNSA-P
XLogP0.66
TPSA32.94 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149913
1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149902
1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
CID 7086763
1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656636
1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696323
1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea
CID 2326049
1-(4-ethoxyphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656522
1-(4-ethoxyphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656513
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 2326099
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea (CID 2149819) is 1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea is C[C@@H](NC(=S)Nc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
The InChIKey is FPRPXNFJLALCJU-OXQOHEQNSA-P. The full InChI is InChI=1S/C21H27FN4S/c1-16(23-21(27)24-19-10-8-18(22)9-11-19)20(17-6-4-3-5-7-17)26-14-12-25(2)13-15-26/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,27)/p+2/t16-,20-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea has a molecular weight of 388.56 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 2149819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).