1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C22H26FN3OS2 — CID 100699224

IUPAC1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1cc(NC(=S)NCCCSCc2ccc(F)cc2)ccc1N1CCCC1=O
InChIInChI=1S/C22H26FN3OS2/c1-16-14-19(9-10-20(16)26-12-2-4-21(26)27)25-22(28)24-11-3-13-29-15-17-5-7-18(23)8-6-17/h5-10,14H,2-4,11-13,15H2,1H3,(H2,24,25,28)
InChIKeyPAQGFOXMIYUILZ-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.87
Rot. Bonds8

About 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100699224) has the molecular formula C22H26FN3OS2 and a molecular weight of 431.60 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100699224
Molecular FormulaC22H26FN3OS2
Molecular Weight431.60 g/mol
Exact Mass431.15
IUPAC Name1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1cc(NC(=S)NCCCSCc2ccc(F)cc2)ccc1N1CCCC1=O
InChIInChI=1S/C22H26FN3OS2/c1-16-14-19(9-10-20(16)26-12-2-4-21(26)27)25-22(28)24-11-3-13-29-15-17-5-7-18(23)8-6-17/h5-10,14H,2-4,11-13,15H2,1H3,(H2,24,25,28)
InChIKeyPAQGFOXMIYUILZ-UHFFFAOYSA-N
XLogP4.87
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.87
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

1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100622499
1-[(4-fluorophenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38203655
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100605065
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756857
1-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 43076606
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(4-methylphenoxy)ethyl]thiourea
CID 100679783
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea
CID 43076575
1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100591682

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100699224) is 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is Cc1cc(NC(=S)NCCCSCc2ccc(F)cc2)ccc1N1CCCC1=O.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is PAQGFOXMIYUILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS2/c1-16-14-19(9-10-20(16)26-12-2-4-21(26)27)25-22(28)24-11-3-13-29-15-17-5-7-18(23)8-6-17/h5-10,14H,2-4,11-13,15H2,1H3,(H2,24,25,28).
What are the key properties of 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 431.60 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100699224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).