1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea

C17H18FN5O2S2 — CID 8943014

IUPAC1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea
SMILESO=C(Cc1csc(N2CCCC2=O)n1)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C17H18FN5O2S2/c18-12-5-3-11(4-6-12)9-19-16(26)22-21-14(24)8-13-10-27-17(20-13)23-7-1-2-15(23)25/h3-6,10H,1-2,7-9H2,(H,21,24)(H2,19,22,26)
InChIKeyKJPPZPYSVMZQFP-UHFFFAOYSA-N
MW407.50 g/mol
LogP1.65
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea

1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea (PubChem CID 8943014) has the molecular formula C17H18FN5O2S2 and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea
PubChem CID8943014
Molecular FormulaC17H18FN5O2S2
Molecular Weight407.50 g/mol
Exact Mass407.09
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea
SMILESO=C(Cc1csc(N2CCCC2=O)n1)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C17H18FN5O2S2/c18-12-5-3-11(4-6-12)9-19-16(26)22-21-14(24)8-13-10-27-17(20-13)23-7-1-2-15(23)25/h3-6,10H,1-2,7-9H2,(H,21,24)(H2,19,22,26)
InChIKeyKJPPZPYSVMZQFP-UHFFFAOYSA-N
XLogP1.65
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 9270484
N-[(3-fluoro-4-methylphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 39728106
2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 34067165
2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745485
(2S)-2-(2-fluorophenoxy)-N'-[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]propanehydrazide
CID 9373563
[2-(benzylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667673
N-(2,2-dimethylpropyl)-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 75416990
1-benzyl-3-[[2-(2-morpholin-4-yl-1,3-thiazol-4-yl)acetyl]amino]thiourea
CID 8627730
N-[(4-fluorophenyl)methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9270495
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 39968099
N-[2-(ethylamino)-2-oxoethyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 9224963
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetohydrazide
CID 9322230

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea (CID 8943014) is 1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea is O=C(Cc1csc(N2CCCC2=O)n1)NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea?
The InChIKey is KJPPZPYSVMZQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S2/c18-12-5-3-11(4-6-12)9-19-16(26)22-21-14(24)8-13-10-27-17(20-13)23-7-1-2-15(23)25/h3-6,10H,1-2,7-9H2,(H,21,24)(H2,19,22,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea has a molecular weight of 407.50 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]amino]thiourea is sourced from PubChem (CID 8943014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).