3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea

C22H31ClN3O2S+ — CID 3442996

IUPAC3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)N(CCC[NH+]1CCCCC1)Cc1ccco1
InChIInChI=1S/C22H30ClN3O2S/c1-17-14-20(21(27-2)15-19(17)23)24-22(29)26(16-18-8-6-13-28-18)12-7-11-25-9-4-3-5-10-25/h6,8,13-15H,3-5,7,9-12,16H2,1-2H3,(H,24,29)/p+1
InChIKeyAVKLDXCPGPOSGP-UHFFFAOYSA-O
MW437.03 g/mol
LogP3.91
Rot. Bonds8

About 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea

3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea (PubChem CID 3442996) has the molecular formula C22H31ClN3O2S+ and a molecular weight of 437.03 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea
PubChem CID3442996
Molecular FormulaC22H31ClN3O2S+
Molecular Weight437.03 g/mol
Exact Mass436.18
IUPAC Name3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)N(CCC[NH+]1CCCCC1)Cc1ccco1
InChIInChI=1S/C22H30ClN3O2S/c1-17-14-20(21(27-2)15-19(17)23)24-22(29)26(16-18-8-6-13-28-18)12-7-11-25-9-4-3-5-10-25/h6,8,13-15H,3-5,7,9-12,16H2,1-2H3,(H,24,29)/p+1
InChIKeyAVKLDXCPGPOSGP-UHFFFAOYSA-O
XLogP3.91
TPSA42.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.03
LogP ≤ 53.91
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-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
CID 3617789
3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 5102020
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-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 4257416
3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 17369593
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(furan-2-yl)acetamide
CID 110690762
1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4097993
3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 46504238
3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 4292972
ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3862055
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea?
The IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea (CID 3442996) is 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea.
What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea?
The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea is COc1cc(Cl)c(C)cc1NC(=S)N(CCC[NH+]1CCCCC1)Cc1ccco1.
What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea?
The InChIKey is AVKLDXCPGPOSGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30ClN3O2S/c1-17-14-20(21(27-2)15-19(17)23)24-22(29)26(16-18-8-6-13-28-18)12-7-11-25-9-4-3-5-10-25/h6,8,13-15H,3-5,7,9-12,16H2,1-2H3,(H,24,29)/p+1.
What are the key properties of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea?
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea has a molecular weight of 437.03 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea is sourced from PubChem (CID 3442996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).