3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea

C23H34N3OS+ — CID 4257416

IUPAC3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea
SMILESCc1ccc(NC(=S)N(CCC[NH+]2CCCC(C)C2)Cc2ccco2)cc1C
InChIInChI=1S/C23H33N3OS/c1-18-7-4-11-25(16-18)12-6-13-26(17-22-8-5-14-27-22)23(28)24-21-10-9-19(2)20(3)15-21/h5,8-10,14-15,18H,4,6-7,11-13,16-17H2,1-3H3,(H,24,28)/p+1
InChIKeyZSEWKXHIBIZWFF-UHFFFAOYSA-O
MW400.61 g/mol
LogP3.80
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea

3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea (PubChem CID 4257416) has the molecular formula C23H34N3OS+ and a molecular weight of 400.61 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea
PubChem CID4257416
Molecular FormulaC23H34N3OS+
Molecular Weight400.61 g/mol
Exact Mass400.24
IUPAC Name3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea
SMILESCc1ccc(NC(=S)N(CCC[NH+]2CCCC(C)C2)Cc2ccco2)cc1C
InChIInChI=1S/C23H33N3OS/c1-18-7-4-11-25(16-18)12-6-13-26(17-22-8-5-14-27-22)23(28)24-21-10-9-19(2)20(3)15-21/h5,8-10,14-15,18H,4,6-7,11-13,16-17H2,1-3H3,(H,24,28)/p+1
InChIKeyZSEWKXHIBIZWFF-UHFFFAOYSA-O
XLogP3.80
TPSA32.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 3626523
3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 5102020
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea
CID 3442996
N-(3,4-dimethylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 7343858
1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4275858
1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 4164305
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
CID 4066551
3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510893
3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3605074
3-[acetyl(furan-2-ylmethyl)amino]-N-(3,4-dimethylphenyl)propanamide
CID 113118081
1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4097993

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea (CID 4257416) is 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea is Cc1ccc(NC(=S)N(CCC[NH+]2CCCC(C)C2)Cc2ccco2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea?
The InChIKey is ZSEWKXHIBIZWFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H33N3OS/c1-18-7-4-11-25(16-18)12-6-13-26(17-22-8-5-14-27-22)23(28)24-21-10-9-19(2)20(3)15-21/h5,8-10,14-15,18H,4,6-7,11-13,16-17H2,1-3H3,(H,24,28)/p+1.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea?
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea has a molecular weight of 400.61 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea is sourced from PubChem (CID 4257416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).