1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea

C18H18FN3OS — CID 43076593

IUPAC1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc(F)c(N2CCCC2=O)c1
InChIInChI=1S/C18H18FN3OS/c1-12-5-2-3-6-15(12)21-18(24)20-13-8-9-14(19)16(11-13)22-10-4-7-17(22)23/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H2,20,21,24)
InChIKeyBRUMDPSJQLQMFB-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.07
Rot. Bonds3

About 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea

1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea (PubChem CID 43076593) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea
PubChem CID43076593
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc(F)c(N2CCCC2=O)c1
InChIInChI=1S/C18H18FN3OS/c1-12-5-2-3-6-15(12)21-18(24)20-13-8-9-14(19)16(11-13)22-10-4-7-17(22)23/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H2,20,21,24)
InChIKeyBRUMDPSJQLQMFB-UHFFFAOYSA-N
XLogP4.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea
CID 43076208
1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 43076606
1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea
CID 43076575
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
[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 169357597
N'-(2,5-difluorophenyl)-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584453
1-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133215227
1-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-phenylthiourea
CID 55685050
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100622499
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100659464

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea (CID 43076593) is 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)Nc1ccc(F)c(N2CCCC2=O)c1.
What is the InChIKey of 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea?
The InChIKey is BRUMDPSJQLQMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-12-5-2-3-6-15(12)21-18(24)20-13-8-9-14(19)16(11-13)22-10-4-7-17(22)23/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H2,20,21,24).
What are the key properties of 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea?
1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea has a molecular weight of 343.43 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 43076593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).