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

C20H27FN4S2 — CID 7110977

IUPAC1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea
SMILESCCN1CCN([C@H](c2cccs2)[C@H](C)NC(=S)Nc2cccc(F)c2)CC1
InChIInChI=1S/C20H27FN4S2/c1-3-24-9-11-25(12-10-24)19(18-8-5-13-27-18)15(2)22-20(26)23-17-7-4-6-16(21)14-17/h4-8,13-15,19H,3,9-12H2,1-2H3,(H2,22,23,26)/t15-,19-/m0/s1
InChIKeyGKAZMXGMTVNCOJ-KXBFYZLASA-N
MW406.60 g/mol
LogP3.94
Rot. Bonds6

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

1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea (PubChem CID 7110977) has the molecular formula C20H27FN4S2 and a molecular weight of 406.60 g/mol. Its IUPAC name is 1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea
PubChem CID7110977
Molecular FormulaC20H27FN4S2
Molecular Weight406.60 g/mol
Exact Mass406.17
IUPAC Name1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea
SMILESCCN1CCN([C@H](c2cccs2)[C@H](C)NC(=S)Nc2cccc(F)c2)CC1
InChIInChI=1S/C20H27FN4S2/c1-3-24-9-11-25(12-10-24)19(18-8-5-13-27-18)15(2)22-20(26)23-17-7-4-6-16(21)14-17/h4-8,13-15,19H,3,9-12H2,1-2H3,(H2,22,23,26)/t15-,19-/m0/s1
InChIKeyGKAZMXGMTVNCOJ-KXBFYZLASA-N
XLogP3.94
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 53.94
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

1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30621595
1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086808
1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889280
N-[(1R,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2-methylpropanamide
CID 92665868
N-[(1R,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2-fluorobenzamide
CID 28821010
N-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 28821030
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 6710461
N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide
CID 92665853
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2-thiophen-2-ylacetamide
CID 6710505
1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330887
1-(4-methoxyphenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3889508
4-chloro-N-[(1R,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110760

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea (CID 7110977) is 1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea is CCN1CCN([C@H](c2cccs2)[C@H](C)NC(=S)Nc2cccc(F)c2)CC1.
What is the InChIKey of 1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea?
The InChIKey is GKAZMXGMTVNCOJ-KXBFYZLASA-N. The full InChI is InChI=1S/C20H27FN4S2/c1-3-24-9-11-25(12-10-24)19(18-8-5-13-27-18)15(2)22-20(26)23-17-7-4-6-16(21)14-17/h4-8,13-15,19H,3,9-12H2,1-2H3,(H2,22,23,26)/t15-,19-/m0/s1.
What are the key properties of 1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea?
1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea has a molecular weight of 406.60 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 7110977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).