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

C19H27N3O2S — CID 3872378

IUPACmethyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C19H27N3O2S/c1-24-18(23)16-9-5-6-10-17(16)20-19(25)22-13-11-21(12-14-22)15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,20,25)
InChIKeyJDRFEWSSLHPYNU-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.12
Rot. Bonds3

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

methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate (PubChem CID 3872378) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate
PubChem CID3872378
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Namemethyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C19H27N3O2S/c1-24-18(23)16-9-5-6-10-17(16)20-19(25)22-13-11-21(12-14-22)15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,20,25)
InChIKeyJDRFEWSSLHPYNU-UHFFFAOYSA-N
XLogP3.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.12
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

Dimethyl 2-({[4-(5-chloro-2-methylphenyl)-1-piperazinyl]carbonothioyl}amino)terephthalate
CID 1830168
Methyl 2-({[(4-methylbenzoyl)amino]carbonothioyl}amino)benzoate
CID 881867
4-(3,4-Difluoro-phenyl)-3-{3-[4-(2-methoxycarbonyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10627155
Methyl 4-{[(4-methylpiperazinyl)thioxomethyl]amino}benzoate
CID 726377
Methyl 3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoate
CID 726423
Methyl 4-({[4-(2-hydroxyethyl)-1-piperazinyl]carbonothioyl}amino)benzoate
CID 727259
Methyl 2-(acetylcarbamothioylamino)benzoate
CID 833655
Methyl 4-(diethylcarbamothioylamino)benzoate
CID 859023
Methyl 2-{[(4-methylpiperazinyl)amino]carbonylamino}benzoate
CID 971531
Methyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2211563
Methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate
CID 2741290
Ethyl 4-({[4-(2-hydroxyethyl)piperazin-1-yl]carbonothioyl}amino)benzoate
CID 2917487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate?
The IUPAC name of methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate (CID 3872378) is methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate is COC(=O)c1ccccc1NC(=S)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate?
The InChIKey is JDRFEWSSLHPYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-24-18(23)16-9-5-6-10-17(16)20-19(25)22-13-11-21(12-14-22)15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,20,25).
What are the key properties of methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate?
methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate has a molecular weight of 361.51 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate is sourced from PubChem (CID 3872378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).