3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea

C22H31ClN3OS+ — CID 5102020

IUPAC3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(CCC[NH+]1CCC(C)CC1)Cc1ccco1
InChIInChI=1S/C22H30ClN3OS/c1-17-8-12-25(13-9-17)10-4-11-26(16-20-5-3-14-27-20)22(28)24-21-15-19(23)7-6-18(21)2/h3,5-7,14-15,17H,4,8-13,16H2,1-2H3,(H,24,28)/p+1
InChIKeySHPAVQDKKSIYTD-UHFFFAOYSA-O
MW421.03 g/mol
LogP4.15
Rot. Bonds7

About 3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea

3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea (PubChem CID 5102020) has the molecular formula C22H31ClN3OS+ and a molecular weight of 421.03 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea
PubChem CID5102020
Molecular FormulaC22H31ClN3OS+
Molecular Weight421.03 g/mol
Exact Mass420.19
IUPAC Name3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(CCC[NH+]1CCC(C)CC1)Cc1ccco1
InChIInChI=1S/C22H30ClN3OS/c1-17-8-12-25(13-9-17)10-4-11-26(16-20-5-3-14-27-20)22(28)24-21-15-19(23)7-6-18(21)2/h3,5-7,14-15,17H,4,8-13,16H2,1-2H3,(H,24,28)/p+1
InChIKeySHPAVQDKKSIYTD-UHFFFAOYSA-O
XLogP4.15
TPSA32.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.03
LogP ≤ 54.15
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-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea
CID 3442996
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 4257416
3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3605074
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510906
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 4086726
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
CID 3617789
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679459
3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea
CID 4615280
1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4097993
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea (CID 5102020) is 3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea is Cc1ccc(Cl)cc1NC(=S)N(CCC[NH+]1CCC(C)CC1)Cc1ccco1.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea?
The InChIKey is SHPAVQDKKSIYTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30ClN3OS/c1-17-8-12-25(13-9-17)10-4-11-26(16-20-5-3-14-27-20)22(28)24-21-15-19(23)7-6-18(21)2/h3,5-7,14-15,17H,4,8-13,16H2,1-2H3,(H,24,28)/p+1.
What are the key properties of 3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea?
3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea has a molecular weight of 421.03 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea is sourced from PubChem (CID 5102020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).