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

C17H23ClN4O2S — CID 9093295

IUPAC1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1ccc(Cl)cc1N1CCCC1=O
InChIInChI=1S/C17H23ClN4O2S/c1-2-3-4-9-19-17(25)21-20-16(24)13-8-7-12(18)11-14(13)22-10-5-6-15(22)23/h7-8,11H,2-6,9-10H2,1H3,(H,20,24)(H2,19,21,25)
InChIKeyRTGMEXPCTFKQNB-UHFFFAOYSA-N
MW382.92 g/mol
LogP2.77
Rot. Bonds6

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

1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea (PubChem CID 9093295) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea
PubChem CID9093295
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1ccc(Cl)cc1N1CCCC1=O
InChIInChI=1S/C17H23ClN4O2S/c1-2-3-4-9-19-17(25)21-20-16(24)13-8-7-12(18)11-14(13)22-10-5-6-15(22)23/h7-8,11H,2-6,9-10H2,1H3,(H,20,24)(H2,19,21,25)
InChIKeyRTGMEXPCTFKQNB-UHFFFAOYSA-N
XLogP2.77
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea 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-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]-2,4-dimethylbenzohydrazide
CID 9084885
1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 40648193
N'-[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 9091448
N'-[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]furan-2-carbohydrazide
CID 9086885
1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 43076606
N'-[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 36846071
4-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 32606773
4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 34249962
4-chloro-2-(2-oxopyrrolidin-1-yl)-N-piperidin-1-ylbenzamide
CID 9083960
N'-[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]pyridine-3-carbohydrazide
CID 36841106
4-chloro-N-[2-(2-fluorophenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 39996714
4-chloro-N-(1-hydroxypentan-3-yl)-2-(2-oxopyrrolidin-1-yl)benzamide
CID 109479043

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea (CID 9093295) is 1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)c1ccc(Cl)cc1N1CCCC1=O.
What is the InChIKey of 1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea?
The InChIKey is RTGMEXPCTFKQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2S/c1-2-3-4-9-19-17(25)21-20-16(24)13-8-7-12(18)11-14(13)22-10-5-6-15(22)23/h7-8,11H,2-6,9-10H2,1H3,(H,20,24)(H2,19,21,25).
What are the key properties of 1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea?
1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea has a molecular weight of 382.92 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea is sourced from PubChem (CID 9093295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).