1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea

C28H31N3O4S — CID 51445722

IUPAC1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
SMILESCCCCCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccco3)C(=S)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H31N3O4S/c1-2-3-4-8-17-34-23-15-13-22(14-16-23)31-26(32)19-25(27(31)33)30(20-24-12-9-18-35-24)28(36)29-21-10-6-5-7-11-21/h5-7,9-16,18,25H,2-4,8,17,19-20H2,1H3,(H,29,36)/t25-/m0/s1
InChIKeyCCJQPXVUXRWGRV-VWLOTQADSA-N
MW505.64 g/mol
LogP5.77
Rot. Bonds11

About 1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea

1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea (PubChem CID 51445722) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
PubChem CID51445722
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
SMILESCCCCCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccco3)C(=S)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H31N3O4S/c1-2-3-4-8-17-34-23-15-13-22(14-16-23)31-26(32)19-25(27(31)33)30(20-24-12-9-18-35-24)28(36)29-21-10-6-5-7-11-21/h5-7,9-16,18,25H,2-4,8,17,19-20H2,1H3,(H,29,36)/t25-/m0/s1
InChIKeyCCJQPXVUXRWGRV-VWLOTQADSA-N
XLogP5.77
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea
CID 3408660
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea
CID 2869060
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 23830936
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 3121023
1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 5140651
3-(N-hydroxyanilino)-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 662103
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 23745219
methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167437
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-methoxybenzamide
CID 23832242
1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea
CID 98370570
N-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 1364893
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
CID 98122631

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea (CID 51445722) is 1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea is CCCCCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccco3)C(=S)Nc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea?
The InChIKey is CCJQPXVUXRWGRV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-2-3-4-8-17-34-23-15-13-22(14-16-23)31-26(32)19-25(27(31)33)30(20-24-12-9-18-35-24)28(36)29-21-10-6-5-7-11-21/h5-7,9-16,18,25H,2-4,8,17,19-20H2,1H3,(H,29,36)/t25-/m0/s1.
What are the key properties of 1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea?
1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea has a molecular weight of 505.64 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea is sourced from PubChem (CID 51445722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).