1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea

C21H23N3OS — CID 4174927

IUPAC1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)N(Cc2cccnc2)Cc2ccco2)c(C)c1
InChIInChI=1S/C21H23N3OS/c1-15-10-16(2)20(17(3)11-15)23-21(26)24(14-19-7-5-9-25-19)13-18-6-4-8-22-12-18/h4-12H,13-14H2,1-3H3,(H,23,26)
InChIKeyMOERYIUCXWGTMZ-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.00
Rot. Bonds5

About 1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea

1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 4174927) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID4174927
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)N(Cc2cccnc2)Cc2ccco2)c(C)c1
InChIInChI=1S/C21H23N3OS/c1-15-10-16(2)20(17(3)11-15)23-21(26)24(14-19-7-5-9-25-19)13-18-6-4-8-22-12-18/h4-12H,13-14H2,1-3H3,(H,23,26)
InChIKeyMOERYIUCXWGTMZ-UHFFFAOYSA-N
XLogP5.00
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 55.00
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

N-(furan-2-ylmethyl)-4,5-dimethyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 78843575
1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea
CID 17370494
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 87008900
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171732
1-(furan-2-ylmethyl)-1-[(4-phenoxyphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 67698513
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387836
3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17388203
3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371007
N-(furan-2-ylmethyl)-3-(4-methylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 87045069
2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)acetamide
CID 110697139
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679460

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea (CID 4174927) is 1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)N(Cc2cccnc2)Cc2ccco2)c(C)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is MOERYIUCXWGTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-15-10-16(2)20(17(3)11-15)23-21(26)24(14-19-7-5-9-25-19)13-18-6-4-8-22-12-18/h4-12H,13-14H2,1-3H3,(H,23,26).
What are the key properties of 1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 365.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 4174927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).