1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea

C26H24N2O2S — CID 4276665

IUPAC1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea
SMILESCc1ccc(CN(Cc2ccccc2)C(=S)Nc2ccc(Oc3ccccc3)cc2)o1
InChIInChI=1S/C26H24N2O2S/c1-20-12-15-25(29-20)19-28(18-21-8-4-2-5-9-21)26(31)27-22-13-16-24(17-14-22)30-23-10-6-3-7-11-23/h2-17H,18-19H2,1H3,(H,27,31)
InChIKeyFUJIHCRKIKWRKU-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.78
Rot. Bonds7

About 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea

1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea (PubChem CID 4276665) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea
PubChem CID4276665
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea
SMILESCc1ccc(CN(Cc2ccccc2)C(=S)Nc2ccc(Oc3ccccc3)cc2)o1
InChIInChI=1S/C26H24N2O2S/c1-20-12-15-25(29-20)19-28(18-21-8-4-2-5-9-21)26(31)27-22-13-16-24(17-14-22)30-23-10-6-3-7-11-23/h2-17H,18-19H2,1H3,(H,27,31)
InChIKeyFUJIHCRKIKWRKU-UHFFFAOYSA-N
XLogP6.78
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.78
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

1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 4284600
3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17388203
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl(phenylcarbamoyl)amino]acetamide
CID 3572087
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
N-benzyl-2-[2-methoxyethyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3274981
1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea
CID 86133319
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729
N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4188769
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
N-benzyl-N-[(5-methylfuran-2-yl)methyl]furan-2-carboxamide
CID 42773295
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea (CID 4276665) is 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea is Cc1ccc(CN(Cc2ccccc2)C(=S)Nc2ccc(Oc3ccccc3)cc2)o1.
What is the InChIKey of 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is FUJIHCRKIKWRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-20-12-15-25(29-20)19-28(18-21-8-4-2-5-9-21)26(31)27-22-13-16-24(17-14-22)30-23-10-6-3-7-11-23/h2-17H,18-19H2,1H3,(H,27,31).
What are the key properties of 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea?
1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 428.56 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 4276665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).