1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea

C20H28N3OS2+ — CID 7086728

IUPAC1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCOCC2)c1
InChIInChI=1S/C20H27N3OS2/c1-14-6-7-15(2)17(13-14)22-20(25)21-16(3)19(18-5-4-12-26-18)23-8-10-24-11-9-23/h4-7,12-13,16,19H,8-11H2,1-3H3,(H2,21,22,25)/p+1/t16-,19-/m0/s1
InChIKeyBYQUCLIJNMMBOX-LPHOPBHVSA-O
MW390.60 g/mol
LogP2.70
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea

1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 7086728) has the molecular formula C20H28N3OS2+ and a molecular weight of 390.60 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID7086728
Molecular FormulaC20H28N3OS2+
Molecular Weight390.60 g/mol
Exact Mass390.17
IUPAC Name1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCOCC2)c1
InChIInChI=1S/C20H27N3OS2/c1-14-6-7-15(2)17(13-14)22-20(25)21-16(3)19(18-5-4-12-26-18)23-8-10-24-11-9-23/h4-7,12-13,16,19H,8-11H2,1-3H3,(H2,21,22,25)/p+1/t16-,19-/m0/s1
InChIKeyBYQUCLIJNMMBOX-LPHOPBHVSA-O
XLogP2.70
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086771
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1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330876
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889304
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656601
N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
CID 7110557
4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110604
1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
CID 7086763
4-methyl-N-[(1S,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 7110851
1-(4-chlorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 7111012
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889249

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea (CID 7086728) is 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea is Cc1ccc(C)c(NC(=S)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCOCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is BYQUCLIJNMMBOX-LPHOPBHVSA-O. The full InChI is InChI=1S/C20H27N3OS2/c1-14-6-7-15(2)17(13-14)22-20(25)21-16(3)19(18-5-4-12-26-18)23-8-10-24-11-9-23/h4-7,12-13,16,19H,8-11H2,1-3H3,(H2,21,22,25)/p+1/t16-,19-/m0/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 390.60 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 7086728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).