1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea

C24H28N2O2S — CID 4061729

IUPAC1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccc(C(C)(C)C)cc2)Cc2ccco2)cc1
InChIInChI=1S/C24H28N2O2S/c1-24(2,3)19-9-7-18(8-10-19)16-26(17-22-6-5-15-28-22)23(29)25-20-11-13-21(27-4)14-12-20/h5-15H,16-17H2,1-4H3,(H,25,29)
InChIKeyFDEPUSSYFMUXCY-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.98
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea

1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea (PubChem CID 4061729) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
PubChem CID4061729
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccc(C(C)(C)C)cc2)Cc2ccco2)cc1
InChIInChI=1S/C24H28N2O2S/c1-24(2,3)19-9-7-18(8-10-19)16-26(17-22-6-5-15-28-22)23(29)25-20-11-13-21(27-4)14-12-20/h5-15H,16-17H2,1-4H3,(H,25,29)
InChIKeyFDEPUSSYFMUXCY-UHFFFAOYSA-N
XLogP5.98
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.98
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-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601
1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4182676
1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4275858
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
CID 17376956
3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 4592206
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea (CID 4061729) is 1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N(Cc2ccc(C(C)(C)C)cc2)Cc2ccco2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is FDEPUSSYFMUXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-24(2,3)19-9-7-18(8-10-19)16-26(17-22-6-5-15-28-22)23(29)25-20-11-13-21(27-4)14-12-20/h5-15H,16-17H2,1-4H3,(H,25,29).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 408.57 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 4061729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).