methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate

C20H29N3O2S — CID 5172979

IUPACmethyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C20H29N3O2S/c1-25-19(24)17-10-6-7-11-18(17)21-20(26)23-14-12-22(13-15-23)16-8-4-2-3-5-9-16/h6-7,10-11,16H,2-5,8-9,12-15H2,1H3,(H,21,26)
InChIKeyUALFLVBSTHZUDQ-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.51
Rot. Bonds3

About methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate

methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate (PubChem CID 5172979) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate
PubChem CID5172979
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Namemethyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C20H29N3O2S/c1-25-19(24)17-10-6-7-11-18(17)21-20(26)23-14-12-22(13-15-23)16-8-4-2-3-5-9-16/h6-7,10-11,16H,2-5,8-9,12-15H2,1H3,(H,21,26)
InChIKeyUALFLVBSTHZUDQ-UHFFFAOYSA-N
XLogP3.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
methyl 2-[[(3S)-3-morpholin-4-ylpiperidine-1-carbonyl]amino]benzoate
CID 31015711
ethyl 2-(piperidine-1-carbothioylamino)benzoate
CID 12005435
4-cycloheptyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 113110513
methyl 2-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]amino]benzoate
CID 11837383
(4-cyclopentylpiperazin-1-yl)-[2-(methylamino)phenyl]methanone
CID 62368670
dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1246820
(4-cyclopentylpiperazin-1-yl)-(2-methoxyphenyl)methanone
CID 796432
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639
N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide
CID 100569091
methyl 2-[(1-cyclohexyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 2856288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate?
The IUPAC name of methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate (CID 5172979) is methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate is COC(=O)c1ccccc1NC(=S)N1CCN(C2CCCCCC2)CC1.
What is the InChIKey of methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate?
The InChIKey is UALFLVBSTHZUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-25-19(24)17-10-6-7-11-18(17)21-20(26)23-14-12-22(13-15-23)16-8-4-2-3-5-9-16/h6-7,10-11,16H,2-5,8-9,12-15H2,1H3,(H,21,26).
What are the key properties of methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate?
methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate has a molecular weight of 375.54 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate is sourced from PubChem (CID 5172979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).