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

C20H27BrN4S2 — CID 30621595

IUPAC1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCCN1CCN([C@H](c2cccs2)[C@H](C)NC(=S)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H27BrN4S2/c1-3-24-10-12-25(13-11-24)19(18-5-4-14-27-18)15(2)22-20(26)23-17-8-6-16(21)7-9-17/h4-9,14-15,19H,3,10-13H2,1-2H3,(H2,22,23,26)/t15-,19-/m0/s1
InChIKeyOPNZEGJRNNIVKK-KXBFYZLASA-N
MW467.50 g/mol
LogP4.56
Rot. Bonds6

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

1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 30621595) has the molecular formula C20H27BrN4S2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID30621595
Molecular FormulaC20H27BrN4S2
Molecular Weight467.50 g/mol
Exact Mass466.09
IUPAC Name1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCCN1CCN([C@H](c2cccs2)[C@H](C)NC(=S)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H27BrN4S2/c1-3-24-10-12-25(13-11-24)19(18-5-4-14-27-18)15(2)22-20(26)23-17-8-6-16(21)7-9-17/h4-9,14-15,19H,3,10-13H2,1-2H3,(H2,22,23,26)/t15-,19-/m0/s1
InChIKeyOPNZEGJRNNIVKK-KXBFYZLASA-N
XLogP4.56
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.56
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-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086808
N-[(1R,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2-methylpropanamide
CID 92665868
1-(4-methoxyphenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3889508
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1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 5002179
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]-2-thiophen-2-ylacetamide
CID 6710505
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 6710461
4-chloro-N-[(1R,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea (CID 30621595) is 1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea is CCN1CCN([C@H](c2cccs2)[C@H](C)NC(=S)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is OPNZEGJRNNIVKK-KXBFYZLASA-N. The full InChI is InChI=1S/C20H27BrN4S2/c1-3-24-10-12-25(13-11-24)19(18-5-4-14-27-18)15(2)22-20(26)23-17-8-6-16(21)7-9-17/h4-9,14-15,19H,3,10-13H2,1-2H3,(H2,22,23,26)/t15-,19-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 467.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 30621595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).