methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate

C14H23N3O3S — CID 115534713

IUPACmethyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)C2(C(N)=S)CCC2)CC1
InChIInChI=1S/C14H23N3O3S/c1-20-11(18)3-6-16-7-9-17(10-8-16)13(19)14(12(15)21)4-2-5-14/h2-10H2,1H3,(H2,15,21)
InChIKeyWMGRSWHVAXEUAH-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.15
Rot. Bonds5

About methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate

methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate (PubChem CID 115534713) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate
PubChem CID115534713
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Namemethyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)C2(C(N)=S)CCC2)CC1
InChIInChI=1S/C14H23N3O3S/c1-20-11(18)3-6-16-7-9-17(10-8-16)13(19)14(12(15)21)4-2-5-14/h2-10H2,1H3,(H2,15,21)
InChIKeyWMGRSWHVAXEUAH-UHFFFAOYSA-N
XLogP0.15
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80590136
methyl 3-[4-(1-cyanocyclobutanecarbonyl)piperazin-1-yl]propanoate
CID 78995170
1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589264
methyl 3-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanoate
CID 79166118
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
CID 60699890
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate
CID 107161638
methyl 3-piperidin-1-ylpropanoate;hydrochloride
CID 22077061
methyl 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoate
CID 113221897
1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide
CID 80588907

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate (CID 115534713) is methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)C2(C(N)=S)CCC2)CC1.
What is the InChIKey of methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate?
The InChIKey is WMGRSWHVAXEUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-20-11(18)3-6-16-7-9-17(10-8-16)13(19)14(12(15)21)4-2-5-14/h2-10H2,1H3,(H2,15,21).
What are the key properties of methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate?
methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate has a molecular weight of 313.42 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 115534713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).