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

C22H32N4S2 — CID 7086808

IUPAC1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCCN1CCN([C@H](c2cccs2)[C@H](C)NC(=S)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C22H32N4S2/c1-5-25-11-13-26(14-12-25)21(20-10-7-15-28-20)18(4)23-22(27)24-19-9-6-8-16(2)17(19)3/h6-10,15,18,21H,5,11-14H2,1-4H3,(H2,23,24,27)/t18-,21-/m0/s1
InChIKeyOCGCHENCXSGMAE-RXVVDRJESA-N
MW416.66 g/mol
LogP4.42
Rot. Bonds6

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

1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 7086808) has the molecular formula C22H32N4S2 and a molecular weight of 416.66 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID7086808
Molecular FormulaC22H32N4S2
Molecular Weight416.66 g/mol
Exact Mass416.21
IUPAC Name1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCCN1CCN([C@H](c2cccs2)[C@H](C)NC(=S)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C22H32N4S2/c1-5-25-11-13-26(14-12-25)21(20-10-7-15-28-20)18(4)23-22(27)24-19-9-6-8-16(2)17(19)3/h6-10,15,18,21H,5,11-14H2,1-4H3,(H2,23,24,27)/t18-,21-/m0/s1
InChIKeyOCGCHENCXSGMAE-RXVVDRJESA-N
XLogP4.42
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.66
LogP ≤ 54.42
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-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 16806617
1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30621595
1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea
CID 7110977
1-(3-chloro-2-methylphenyl)-3-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 16806613
1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2049741
N-[(1R,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2-methylpropanamide
CID 92665868
1-(2-chlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3639893
1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328183
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
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 6710461

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea (CID 7086808) is 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-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)Nc2cccc(C)c2C)CC1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is OCGCHENCXSGMAE-RXVVDRJESA-N. The full InChI is InChI=1S/C22H32N4S2/c1-5-25-11-13-26(14-12-25)21(20-10-7-15-28-20)18(4)23-22(27)24-19-9-6-8-16(2)17(19)3/h6-10,15,18,21H,5,11-14H2,1-4H3,(H2,23,24,27)/t18-,21-/m0/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 416.66 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 7086808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).