1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea

C22H33N3OS — CID 3530645

IUPAC1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea
SMILESCCCCN(CC)Cc1ccc(CNC(=S)Nc2c(C)cc(C)cc2C)o1
InChIInChI=1S/C22H33N3OS/c1-6-8-11-25(7-2)15-20-10-9-19(26-20)14-23-22(27)24-21-17(4)12-16(3)13-18(21)5/h9-10,12-13H,6-8,11,14-15H2,1-5H3,(H2,23,24,27)
InChIKeyNMRNOEIYVKKYDF-UHFFFAOYSA-N
MW387.59 g/mol
LogP5.31
Rot. Bonds9

About 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea

1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 3530645) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID3530645
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea
SMILESCCCCN(CC)Cc1ccc(CNC(=S)Nc2c(C)cc(C)cc2C)o1
InChIInChI=1S/C22H33N3OS/c1-6-8-11-25(7-2)15-20-10-9-19(26-20)14-23-22(27)24-21-17(4)12-16(3)13-18(21)5/h9-10,12-13H,6-8,11,14-15H2,1-5H3,(H2,23,24,27)
InChIKeyNMRNOEIYVKKYDF-UHFFFAOYSA-N
XLogP5.31
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 55.31
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-(Furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 694026
5-(2-Furylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 3546592
1-(4-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 863535
N-(2-furylmethyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]thiourea
CID 970217
N-(3-acetylphenyl)-N'-(2-furylmethyl)thiourea
CID 970276
4-({[(2-Furylmethyl)amino]carbonothioyl}amino)benzamide
CID 971328
1-(2,4-Dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 2826692
N'-(2-ethyl-6-methylphenyl)-N-[1-(2-furyl)ethyl]-N-(2-methoxyethyl)thiourea
CID 3681425
N-(2-furylmethyl)-N-(4-methylbenzyl)-N'-(2-methylphenyl)thiourea
CID 4153840
1-Benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea
CID 4276668
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-[1-(2-furyl)ethyl]thiourea
CID 5077637
5-(Furan-2-ylmethyl)-1-(2-methylphenyl)-1,3,5-triazinane-2-thione
CID 751610

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea (CID 3530645) is 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea is CCCCN(CC)Cc1ccc(CNC(=S)Nc2c(C)cc(C)cc2C)o1.
What is the InChIKey of 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is NMRNOEIYVKKYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-6-8-11-25(7-2)15-20-10-9-19(26-20)14-23-22(27)24-21-17(4)12-16(3)13-18(21)5/h9-10,12-13H,6-8,11,14-15H2,1-5H3,(H2,23,24,27).
What are the key properties of 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea?
1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 387.59 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[butyl(ethyl)amino]methyl]furan-2-yl]methyl]-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 3530645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).