3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C21H30N3OS2+ — CID 4080890

IUPAC3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCC[NH+]2CCCCC2)Cc2cccs2)cc1
InChIInChI=1S/C21H29N3OS2/c1-25-19-10-8-18(9-11-19)22-21(26)24(17-20-7-5-16-27-20)15-6-14-23-12-3-2-4-13-23/h5,7-11,16H,2-4,6,12-15,17H2,1H3,(H,22,26)/p+1
InChIKeyFHRGNLSZHKOTAT-UHFFFAOYSA-O
MW404.63 g/mol
LogP3.41
Rot. Bonds8

About 3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4080890) has the molecular formula C21H30N3OS2+ and a molecular weight of 404.63 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4080890
Molecular FormulaC21H30N3OS2+
Molecular Weight404.63 g/mol
Exact Mass404.18
IUPAC Name3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCC[NH+]2CCCCC2)Cc2cccs2)cc1
InChIInChI=1S/C21H29N3OS2/c1-25-19-10-8-18(9-11-19)22-21(26)24(17-20-7-5-16-27-20)15-6-14-23-12-3-2-4-13-23/h5,7-11,16H,2-4,6,12-15,17H2,1H3,(H,22,26)/p+1
InChIKeyFHRGNLSZHKOTAT-UHFFFAOYSA-O
XLogP3.41
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.63
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8675644
1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4275858
3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3605074
3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7943669
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4276111
1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 4164305
1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164397
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3349072
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 28762030

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4080890) is 3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(CCC[NH+]2CCCCC2)Cc2cccs2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is FHRGNLSZHKOTAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3OS2/c1-25-19-10-8-18(9-11-19)22-21(26)24(17-20-7-5-16-27-20)15-6-14-23-12-3-2-4-13-23/h5,7-11,16H,2-4,6,12-15,17H2,1H3,(H,22,26)/p+1.
What are the key properties of 3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 404.63 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4080890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).