1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea

C19H28N4S2+2 — CID 7086763

IUPAC1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
SMILESC[C@@H](NC(=S)Nc1ccccc1)[C@@H](c1cccs1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C19H26N4S2/c1-15(20-19(24)21-16-7-4-3-5-8-16)18(17-9-6-14-25-17)23-12-10-22(2)11-13-23/h3-9,14-15,18H,10-13H2,1-2H3,(H2,20,21,24)/p+2/t15-,18+/m1/s1
InChIKeyXZBSEIJQJYQSLL-QAPCUYQASA-P
MW376.60 g/mol
LogP0.58
Rot. Bonds5

About 1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea

1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea (PubChem CID 7086763) has the molecular formula C19H28N4S2+2 and a molecular weight of 376.60 g/mol. Its IUPAC name is 1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
PubChem CID7086763
Molecular FormulaC19H28N4S2+2
Molecular Weight376.60 g/mol
Exact Mass376.17
IUPAC Name1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
SMILESC[C@@H](NC(=S)Nc1ccccc1)[C@@H](c1cccs1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C19H26N4S2/c1-15(20-19(24)21-16-7-4-3-5-8-16)18(17-9-6-14-25-17)23-12-10-22(2)11-13-23/h3-9,14-15,18H,10-13H2,1-2H3,(H2,20,21,24)/p+2/t15-,18+/m1/s1
InChIKeyXZBSEIJQJYQSLL-QAPCUYQASA-P
XLogP0.58
TPSA32.94 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.60
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-thiophen-2-ylpropan-2-yl]thiourea
CID 7086771
1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328180
1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149819
1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330876
1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149913
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086811
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086728
1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149902
1-(3-methylbutan-2-yl)-3-phenylthiourea
CID 76615108
1-[(2S)-3-methylbutan-2-yl]-3-phenylthiourea
CID 89162476
1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656924
N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110705

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea (CID 7086763) is 1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea is C[C@@H](NC(=S)Nc1ccccc1)[C@@H](c1cccs1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea?
The InChIKey is XZBSEIJQJYQSLL-QAPCUYQASA-P. The full InChI is InChI=1S/C19H26N4S2/c1-15(20-19(24)21-16-7-4-3-5-8-16)18(17-9-6-14-25-17)23-12-10-22(2)11-13-23/h3-9,14-15,18H,10-13H2,1-2H3,(H2,20,21,24)/p+2/t15-,18+/m1/s1.
What are the key properties of 1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea?
1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea has a molecular weight of 376.60 g/mol, XLogP of 0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea is sourced from PubChem (CID 7086763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).