1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea

C20H28N3O2S+ — CID 4164305

IUPAC1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
SMILESCOc1cccc(NC(=S)N(CC[NH+]2CCCCC2)Cc2ccco2)c1
InChIInChI=1S/C20H27N3O2S/c1-24-18-8-5-7-17(15-18)21-20(26)23(16-19-9-6-14-25-19)13-12-22-10-3-2-4-11-22/h5-9,14-15H,2-4,10-13,16H2,1H3,(H,21,26)/p+1
InChIKeyVZIWCZIQCMRSGN-UHFFFAOYSA-O
MW374.53 g/mol
LogP2.56
Rot. Bonds7

About 1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea

1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea (PubChem CID 4164305) has the molecular formula C20H28N3O2S+ and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
PubChem CID4164305
Molecular FormulaC20H28N3O2S+
Molecular Weight374.53 g/mol
Exact Mass374.19
IUPAC Name1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
SMILESCOc1cccc(NC(=S)N(CC[NH+]2CCCCC2)Cc2ccco2)c1
InChIInChI=1S/C20H27N3O2S/c1-24-18-8-5-7-17(15-18)21-20(26)23(16-19-9-6-14-25-19)13-12-22-10-3-2-4-11-22/h5-9,14-15H,2-4,10-13,16H2,1H3,(H,21,26)/p+1
InChIKeyVZIWCZIQCMRSGN-UHFFFAOYSA-O
XLogP2.56
TPSA42.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.56
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

1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4275858
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4182676
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-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea
CID 3442996
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 8683027
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea
CID 4293180
3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 3406117
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 4257416
1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 4612091
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea (CID 4164305) is 1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea is COc1cccc(NC(=S)N(CC[NH+]2CCCCC2)Cc2ccco2)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea?
The InChIKey is VZIWCZIQCMRSGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O2S/c1-24-18-8-5-7-17(15-18)21-20(26)23(16-19-9-6-14-25-19)13-12-22-10-3-2-4-11-22/h5-9,14-15H,2-4,10-13,16H2,1H3,(H,21,26)/p+1.
What are the key properties of 1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea?
1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea has a molecular weight of 374.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea is sourced from PubChem (CID 4164305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).