1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea

C24H26ClFN4S2 — CID 30889280

IUPAC1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H26ClFN4S2/c1-17(27-24(31)28-19-7-4-6-18(25)16-19)23(22-10-5-15-32-22)30-13-11-29(12-14-30)21-9-3-2-8-20(21)26/h2-10,15-17,23H,11-14H2,1H3,(H2,27,28,31)/t17-,23-/m0/s1
InChIKeyLKOFQHKTBSYWAR-SBUREZEXSA-N
MW489.09 g/mol
LogP5.78
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea

1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 30889280) has the molecular formula C24H26ClFN4S2 and a molecular weight of 489.09 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID30889280
Molecular FormulaC24H26ClFN4S2
Molecular Weight489.09 g/mol
Exact Mass488.13
IUPAC Name1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H26ClFN4S2/c1-17(27-24(31)28-19-7-4-6-18(25)16-19)23(22-10-5-15-32-22)30-13-11-29(12-14-30)21-9-3-2-8-20(21)26/h2-10,15-17,23H,11-14H2,1H3,(H2,27,28,31)/t17-,23-/m0/s1
InChIKeyLKOFQHKTBSYWAR-SBUREZEXSA-N
XLogP5.78
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.09
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea
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CID 92665971
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CID 92665972
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N',N'-diethyl-N-[(1R,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
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CID 2328183

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea (CID 30889280) is 1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea is C[C@H](NC(=S)Nc1cccc(Cl)c1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is LKOFQHKTBSYWAR-SBUREZEXSA-N. The full InChI is InChI=1S/C24H26ClFN4S2/c1-17(27-24(31)28-19-7-4-6-18(25)16-19)23(22-10-5-15-32-22)30-13-11-29(12-14-30)21-9-3-2-8-20(21)26/h2-10,15-17,23H,11-14H2,1H3,(H2,27,28,31)/t17-,23-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 489.09 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 30889280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).