3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea

C22H31N3OS — CID 3626523

IUPAC3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea
SMILESCc1ccc(NC(=S)N(CCCN2CCCCC2)Cc2ccco2)cc1C
InChIInChI=1S/C22H31N3OS/c1-18-9-10-20(16-19(18)2)23-22(27)25(17-21-8-6-15-26-21)14-7-13-24-11-4-3-5-12-24/h6,8-10,15-16H,3-5,7,11-14,17H2,1-2H3,(H,23,27)
InChIKeyZMYJVVDRBVHNTH-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.97
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea

3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea (PubChem CID 3626523) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea
PubChem CID3626523
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea
SMILESCc1ccc(NC(=S)N(CCCN2CCCCC2)Cc2ccco2)cc1C
InChIInChI=1S/C22H31N3OS/c1-18-9-10-20(16-19(18)2)23-22(27)25(17-21-8-6-15-26-21)14-7-13-24-11-4-3-5-12-24/h6,8-10,15-16H,3-5,7,11-14,17H2,1-2H3,(H,23,27)
InChIKeyZMYJVVDRBVHNTH-UHFFFAOYSA-N
XLogP4.97
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.97
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-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
CID 4066551
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-piperidin-1-ylethyl)thiourea
CID 4293180
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
CID 3617789
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 4257416
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4185597
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 4086726
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 4086738
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 7988182
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 23095614

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea (CID 3626523) is 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea is Cc1ccc(NC(=S)N(CCCN2CCCCC2)Cc2ccco2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea?
The InChIKey is ZMYJVVDRBVHNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-18-9-10-20(16-19(18)2)23-22(27)25(17-21-8-6-15-26-21)14-7-13-24-11-4-3-5-12-24/h6,8-10,15-16H,3-5,7,11-14,17H2,1-2H3,(H,23,27).
What are the key properties of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea?
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea has a molecular weight of 385.58 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea is sourced from PubChem (CID 3626523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).