1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea

C20H21ClN4O2S — CID 9153806

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea
SMILESO=C(NNC(=S)NCCc1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H21ClN4O2S/c21-16-8-6-14(7-9-16)10-11-22-20(28)24-23-19(27)15-3-1-4-17(13-15)25-12-2-5-18(25)26/h1,3-4,6-9,13H,2,5,10-12H2,(H,23,27)(H2,22,24,28)
InChIKeyFCBVJJNKOOEUFV-UHFFFAOYSA-N
MW416.93 g/mol
LogP2.82
Rot. Bonds5

About 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea

1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea (PubChem CID 9153806) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea
PubChem CID9153806
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea
SMILESO=C(NNC(=S)NCCc1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H21ClN4O2S/c21-16-8-6-14(7-9-16)10-11-22-20(28)24-23-19(27)15-3-1-4-17(13-15)25-12-2-5-18(25)26/h1,3-4,6-9,13H,2,5,10-12H2,(H,23,27)(H2,22,24,28)
InChIKeyFCBVJJNKOOEUFV-UHFFFAOYSA-N
XLogP2.82
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 52.82
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

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728852
N-[2-(4-aminophenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 119548405
N-(2-benzamidoethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 110309392
N-(2-hydroxyethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 78816876
N-[(4-fluorophenyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 3466711
N-[2-(4-ethenylphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 154838852
N-[[4-(methoxymethyl)phenyl]methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 46416010
N'-[2-(4-chlorophenyl)acetyl]-4-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 26657735
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726499
N-[[4-(ethylcarbamoyl)phenyl]methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 86990016
1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 92541809

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea (CID 9153806) is 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea is O=C(NNC(=S)NCCc1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea?
The InChIKey is FCBVJJNKOOEUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c21-16-8-6-14(7-9-16)10-11-22-20(28)24-23-19(27)15-3-1-4-17(13-15)25-12-2-5-18(25)26/h1,3-4,6-9,13H,2,5,10-12H2,(H,23,27)(H2,22,24,28).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea has a molecular weight of 416.93 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea is sourced from PubChem (CID 9153806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).