1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea

C19H19ClN4O2S — CID 9376927

IUPAC1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea
SMILESO=C(Cc1ccc(N2CCCC2=O)cc1)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN4O2S/c20-14-3-1-4-15(12-14)21-19(27)23-22-17(25)11-13-6-8-16(9-7-13)24-10-2-5-18(24)26/h1,3-4,6-9,12H,2,5,10-11H2,(H,22,25)(H2,21,23,27)
InChIKeyKNHPSRJUTNGQPE-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.03
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea

1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea (PubChem CID 9376927) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea
PubChem CID9376927
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea
SMILESO=C(Cc1ccc(N2CCCC2=O)cc1)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN4O2S/c20-14-3-1-4-15(12-14)21-19(27)23-22-17(25)11-13-6-8-16(9-7-13)24-10-2-5-18(24)26/h1,3-4,6-9,12H,2,5,10-11H2,(H,22,25)(H2,21,23,27)
InChIKeyKNHPSRJUTNGQPE-UHFFFAOYSA-N
XLogP3.03
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.03
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

N-(3-bromophenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9038771
N'-[2-(4-chlorophenyl)acetyl]-4-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 26657735
1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 9480319
1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 92541809
(2S)-N-(3-chlorophenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 8967271
1-[(3-chlorophenyl)methyl]-1-methyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 55696103
3-chloro-N-[4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687271
N-(4-chloro-3-cyanophenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 86913737
2-(4-bromophenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 46425011
1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea
CID 9088038
2-[(3-chlorophenyl)methyl-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 41334479
2-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-phenylphenyl)acetamide
CID 9206369

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea (CID 9376927) is 1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea is O=C(Cc1ccc(N2CCCC2=O)cc1)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea?
The InChIKey is KNHPSRJUTNGQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c20-14-3-1-4-15(12-14)21-19(27)23-22-17(25)11-13-6-8-16(9-7-13)24-10-2-5-18(24)26/h1,3-4,6-9,12H,2,5,10-11H2,(H,22,25)(H2,21,23,27).
What are the key properties of 1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea has a molecular weight of 402.91 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea is sourced from PubChem (CID 9376927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).