1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea

C28H31FN2OS2 — CID 100698016

IUPAC1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCSCc3ccccc3F)c2)cc1
InChIInChI=1S/C28H31FN2OS2/c1-28(2,3)23-14-12-20(13-15-23)26(32)21-9-6-10-24(18-21)31-27(33)30-16-7-17-34-19-22-8-4-5-11-25(22)29/h4-6,8-15,18H,7,16-17,19H2,1-3H3,(H2,30,31,33)
InChIKeyGNWHUCALUDDVON-UHFFFAOYSA-N
MW494.70 g/mol
LogP6.96
Rot. Bonds9

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea (PubChem CID 100698016) has the molecular formula C28H31FN2OS2 and a molecular weight of 494.70 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
PubChem CID100698016
Molecular FormulaC28H31FN2OS2
Molecular Weight494.70 g/mol
Exact Mass494.19
IUPAC Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCSCc3ccccc3F)c2)cc1
InChIInChI=1S/C28H31FN2OS2/c1-28(2,3)23-14-12-20(13-15-23)26(32)21-9-6-10-24(18-21)31-27(33)30-16-7-17-34-19-22-8-4-5-11-25(22)29/h4-6,8-15,18H,7,16-17,19H2,1-3H3,(H2,30,31,33)
InChIKeyGNWHUCALUDDVON-UHFFFAOYSA-N
XLogP6.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100673124
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755782
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756802
methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100697885
1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697573
1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea
CID 100698285
3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide
CID 46778480
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737360
N-[3-(4-tert-butylbenzoyl)phenyl]-1-(2-fluorophenyl)methanesulfonamide
CID 99952589

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea (CID 100698016) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea.
What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCSCc3ccccc3F)c2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
The InChIKey is GNWHUCALUDDVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2OS2/c1-28(2,3)23-14-12-20(13-15-23)26(32)21-9-6-10-24(18-21)31-27(33)30-16-7-17-34-19-22-8-4-5-11-25(22)29/h4-6,8-15,18H,7,16-17,19H2,1-3H3,(H2,30,31,33).
What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea has a molecular weight of 494.70 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea is sourced from PubChem (CID 100698016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).