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

C18H18FN3OS — CID 100763457

IUPAC1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1cccc(NC(=S)NCc2ccccc2F)c1
InChIInChI=1S/C18H18FN3OS/c19-16-8-2-1-5-13(16)12-20-18(24)21-14-6-3-7-15(11-14)22-10-4-9-17(22)23/h1-3,5-8,11H,4,9-10,12H2,(H2,20,21,24)
InChIKeyKZCIKPJOZVKGJG-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.44
Rot. Bonds4

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

1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100763457) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100763457
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1cccc(NC(=S)NCc2ccccc2F)c1
InChIInChI=1S/C18H18FN3OS/c19-16-8-2-1-5-13(16)12-20-18(24)21-14-6-3-7-15(11-14)22-10-4-9-17(22)23/h1-3,5-8,11H,4,9-10,12H2,(H2,20,21,24)
InChIKeyKZCIKPJOZVKGJG-UHFFFAOYSA-N
XLogP3.44
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.44
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-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
CID 100710031
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758110
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea
CID 92541830
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683608
1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 92541809
1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711673
1-[(4-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38169682
2-(2-fluorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 31717118
2-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 7686856
N-(2,6-difluorophenyl)-2-[3-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 51248705
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-phenylpropyl]thiourea
CID 100649896
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749616

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100763457) is 1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is O=C1CCCN1c1cccc(NC(=S)NCc2ccccc2F)c1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is KZCIKPJOZVKGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c19-16-8-2-1-5-13(16)12-20-18(24)21-14-6-3-7-15(11-14)22-10-4-9-17(22)23/h1-3,5-8,11H,4,9-10,12H2,(H2,20,21,24).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 343.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100763457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).