1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea

C18H16ClFN4O2S — CID 9317879

IUPAC1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1ccc(Cl)c(N2CCCC2=O)c1
InChIInChI=1S/C18H16ClFN4O2S/c19-14-8-3-11(10-15(14)24-9-1-2-16(24)25)17(26)22-23-18(27)21-13-6-4-12(20)5-7-13/h3-8,10H,1-2,9H2,(H,22,26)(H2,21,23,27)
InChIKeyDZJFXGXGBYFIKS-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.24
Rot. Bonds3

About 1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea

1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 9317879) has the molecular formula C18H16ClFN4O2S and a molecular weight of 406.87 g/mol. Its IUPAC name is 1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID9317879
Molecular FormulaC18H16ClFN4O2S
Molecular Weight406.87 g/mol
Exact Mass406.07
IUPAC Name1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1ccc(Cl)c(N2CCCC2=O)c1
InChIInChI=1S/C18H16ClFN4O2S/c19-14-8-3-11(10-15(14)24-9-1-2-16(24)25)17(26)22-23-18(27)21-13-6-4-12(20)5-7-13/h3-8,10H,1-2,9H2,(H,22,26)(H2,21,23,27)
InChIKeyDZJFXGXGBYFIKS-UHFFFAOYSA-N
XLogP3.24
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N'-[2-(4-fluorophenyl)acetyl]-3-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 9161741
4-chloro-N-(4-methylphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9042083
4-chloro-N'-(cyclohexanecarbonyl)-3-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 9327303
4-chloro-N-(4-methoxyphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9042234
N'-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]furan-2-carbohydrazide
CID 9367033
1-(4-chlorophenyl)-3-[[2-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea
CID 9317516
4-chloro-N-[4-(4-methoxyanilino)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 18292701
methyl 2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzoate
CID 18200069
N-benzhydryl-4-chloro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9046061
N'-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 9157940
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 16564145
4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9147336

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea (CID 9317879) is 1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)c1ccc(Cl)c(N2CCCC2=O)c1.
What is the InChIKey of 1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is DZJFXGXGBYFIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2S/c19-14-8-3-11(10-15(14)24-9-1-2-16(24)25)17(26)22-23-18(27)21-13-6-4-12(20)5-7-13/h3-8,10H,1-2,9H2,(H,22,26)(H2,21,23,27).
What are the key properties of 1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 406.87 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9317879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).