1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C30H31FN4O3S2 — CID 98436154

IUPAC1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=S(=O)(Cc1ccccc1)c1ncc(CN(C[C@@H]2CCCO2)C(=S)Nc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C30H31FN4O3S2/c31-25-13-15-26(16-14-25)33-29(39)34(21-28-12-7-17-38-28)20-27-18-32-30(35(27)19-23-8-3-1-4-9-23)40(36,37)22-24-10-5-2-6-11-24/h1-6,8-11,13-16,18,28H,7,12,17,19-22H2,(H,33,39)/t28-/m0/s1
InChIKeyOXJSTQFEDSZFLV-NDEPHWFRSA-N
MW578.74 g/mol
LogP5.42
Rot. Bonds10

About 1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 98436154) has the molecular formula C30H31FN4O3S2 and a molecular weight of 578.74 g/mol. Its IUPAC name is 1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID98436154
Molecular FormulaC30H31FN4O3S2
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC Name1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=S(=O)(Cc1ccccc1)c1ncc(CN(C[C@@H]2CCCO2)C(=S)Nc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C30H31FN4O3S2/c31-25-13-15-26(16-14-25)33-29(39)34(21-28-12-7-17-38-28)20-27-18-32-30(35(27)19-23-8-3-1-4-9-23)40(36,37)22-24-10-5-2-6-11-24/h1-6,8-11,13-16,18,28H,7,12,17,19-22H2,(H,33,39)/t28-/m0/s1
InChIKeyOXJSTQFEDSZFLV-NDEPHWFRSA-N
XLogP5.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 93148248
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
CID 83279471
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93147083
1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93147391
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 93146906
1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea
CID 93148242
1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93147414
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
CID 42825476
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98182660

Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 98436154) is 1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is O=S(=O)(Cc1ccccc1)c1ncc(CN(C[C@@H]2CCCO2)C(=S)Nc2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is OXJSTQFEDSZFLV-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31FN4O3S2/c31-25-13-15-26(16-14-25)33-29(39)34(21-28-12-7-17-38-28)20-27-18-32-30(35(27)19-23-8-3-1-4-9-23)40(36,37)22-24-10-5-2-6-11-24/h1-6,8-11,13-16,18,28H,7,12,17,19-22H2,(H,33,39)/t28-/m0/s1.
What are the key properties of 1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 578.74 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 98436154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).