3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea

C21H29N3OS — CID 4293180

IUPAC3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)c1
InChIInChI=1S/C21H29N3OS/c1-17-13-18(2)15-19(14-17)22-21(26)24(16-20-7-6-12-25-20)11-10-23-8-4-3-5-9-23/h6-7,12-15H,3-5,8-11,16H2,1-2H3,(H,22,26)
InChIKeyAOYCOSVNHOHOKH-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.58
Rot. Bonds6

About 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea

3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea (PubChem CID 4293180) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea
PubChem CID4293180
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)c1
InChIInChI=1S/C21H29N3OS/c1-17-13-18(2)15-19(14-17)22-21(26)24(16-20-7-6-12-25-20)11-10-23-8-4-3-5-9-23/h6-7,12-15H,3-5,8-11,16H2,1-2H3,(H,22,26)
InChIKeyAOYCOSVNHOHOKH-UHFFFAOYSA-N
XLogP4.58
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679460
3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
CID 4066551
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387836
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
CID 3617789
3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371007
1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 4164305
1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4275858
1-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4119516
1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4097993
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 8683309

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea (CID 4293180) is 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea is Cc1cc(C)cc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea?
The InChIKey is AOYCOSVNHOHOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-17-13-18(2)15-19(14-17)22-21(26)24(16-20-7-6-12-25-20)11-10-23-8-4-3-5-9-23/h6-7,12-15H,3-5,8-11,16H2,1-2H3,(H,22,26).
What are the key properties of 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea?
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea has a molecular weight of 371.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea is sourced from PubChem (CID 4293180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).