methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate

C17H27N3O3S — CID 3851914

IUPACmethyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN1C(=S)NCCC1=CCCCC1
InChIInChI=1S/C17H27N3O3S/c1-23-16(22)9-8-15(21)19-12-5-13-20(19)17(24)18-11-10-14-6-3-2-4-7-14/h6H,2-5,7-13H2,1H3,(H,18,24)
InChIKeyJVEVDTPOEXWASQ-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.15
Rot. Bonds6

About methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate

methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate (PubChem CID 3851914) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate
PubChem CID3851914
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Namemethyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN1C(=S)NCCC1=CCCCC1
InChIInChI=1S/C17H27N3O3S/c1-23-16(22)9-8-15(21)19-12-5-13-20(19)17(24)18-11-10-14-6-3-2-4-7-14/h6H,2-5,7-13H2,1H3,(H,18,24)
InChIKeyJVEVDTPOEXWASQ-UHFFFAOYSA-N
XLogP2.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3707697
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CID 3840814
2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide
CID 3453629
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]pentanoate
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N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide
CID 5013407
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide
CID 3832368
N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide
CID 3713029
methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111208209
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2289204
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493
methyl N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]carbamate
CID 112991092
methyl 2-(cyclohexen-1-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate (CID 3851914) is methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCN1C(=S)NCCC1=CCCCC1.
What is the InChIKey of methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate?
The InChIKey is JVEVDTPOEXWASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-23-16(22)9-8-15(21)19-12-5-13-20(19)17(24)18-11-10-14-6-3-2-4-7-14/h6H,2-5,7-13H2,1H3,(H,18,24).
What are the key properties of methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate?
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate has a molecular weight of 353.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 3851914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).