ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate

C19H28ClN3O2S — CID 100739477

IUPACethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCN2CCC[C@@H](C)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O2S/c1-3-25-18(24)16-8-7-15(12-17(16)20)22-19(26)21-9-5-11-23-10-4-6-14(2)13-23/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H2,21,22,26)/t14-/m1/s1
InChIKeyFLVNSGBNUCLAKS-CQSZACIVSA-N
MW397.97 g/mol
LogP3.93
Rot. Bonds7

About ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate

ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate (PubChem CID 100739477) has the molecular formula C19H28ClN3O2S and a molecular weight of 397.97 g/mol. Its IUPAC name is ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate
PubChem CID100739477
Molecular FormulaC19H28ClN3O2S
Molecular Weight397.97 g/mol
Exact Mass397.16
IUPAC Nameethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCN2CCC[C@@H](C)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O2S/c1-3-25-18(24)16-8-7-15(12-17(16)20)22-19(26)21-9-5-11-23-10-4-6-14(2)13-23/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H2,21,22,26)/t14-/m1/s1
InChIKeyFLVNSGBNUCLAKS-CQSZACIVSA-N
XLogP3.93
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate 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

ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839
1-(3-chloro-4-fluorophenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216819
1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739204
1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 125048481
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide
CID 100739628
(3S)-1-[3-[(4-carbamoyl-3-chlorophenyl)carbamoylamino]propyl]piperidine-3-carboxamide
CID 97445320
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 94025808
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate (CID 100739477) is ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NCCCN2CCC[C@@H](C)C2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate?
The InChIKey is FLVNSGBNUCLAKS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28ClN3O2S/c1-3-25-18(24)16-8-7-15(12-17(16)20)22-19(26)21-9-5-11-23-10-4-6-14(2)13-23/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H2,21,22,26)/t14-/m1/s1.
What are the key properties of ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate?
ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate has a molecular weight of 397.97 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100739477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).