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

C20H21N3OS — CID 17387836

IUPAC3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(Cc2ccccn2)Cc2ccco2)c1
InChIInChI=1S/C20H21N3OS/c1-15-10-16(2)12-18(11-15)22-20(25)23(14-19-7-5-9-24-19)13-17-6-3-4-8-21-17/h3-12H,13-14H2,1-2H3,(H,22,25)
InChIKeyPLSRSHLSVRKWAD-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.69
Rot. Bonds5

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

3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 17387836) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID17387836
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(Cc2ccccn2)Cc2ccco2)c1
InChIInChI=1S/C20H21N3OS/c1-15-10-16(2)12-18(11-15)22-20(25)23(14-19-7-5-9-24-19)13-17-6-3-4-8-21-17/h3-12H,13-14H2,1-2H3,(H,22,25)
InChIKeyPLSRSHLSVRKWAD-UHFFFAOYSA-N
XLogP4.69
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.69
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-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084809
3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4118039
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679460
3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 40597112
3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 40597063
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 22778374
N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 4085276
N-(furan-2-ylmethyl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 121084627
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea
CID 4293180
3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
CID 23789776
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084805
5-bromo-2-chloro-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 121084721

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (CID 17387836) is 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is Cc1cc(C)cc(NC(=S)N(Cc2ccccn2)Cc2ccco2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is PLSRSHLSVRKWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-15-10-16(2)12-18(11-15)22-20(25)23(14-19-7-5-9-24-19)13-17-6-3-4-8-21-17/h3-12H,13-14H2,1-2H3,(H,22,25).
What are the key properties of 3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 351.48 g/mol, XLogP of 4.69, 5 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-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 17387836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).