methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate

C11H20N2O4S2 — CID 62957123

IUPACmethyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NC1CCCC1C(N)=S
InChIInChI=1S/C11H20N2O4S2/c1-17-10(14)6-3-7-19(15,16)13-9-5-2-4-8(9)11(12)18/h8-9,13H,2-7H2,1H3,(H2,12,18)
InChIKeyVGYUIUBHUJNGSY-UHFFFAOYSA-N
MW308.43 g/mol
LogP0.31
Rot. Bonds7

About methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate

methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate (PubChem CID 62957123) has the molecular formula C11H20N2O4S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate
PubChem CID62957123
Molecular FormulaC11H20N2O4S2
Molecular Weight308.43 g/mol
Exact Mass308.09
IUPAC Namemethyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NC1CCCC1C(N)=S
InChIInChI=1S/C11H20N2O4S2/c1-17-10(14)6-3-7-19(15,16)13-9-5-2-4-8(9)11(12)18/h8-9,13H,2-7H2,1H3,(H2,12,18)
InChIKeyVGYUIUBHUJNGSY-UHFFFAOYSA-N
XLogP0.31
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide
CID 63243310
methyl 4-[(4-hydroxycyclohexyl)sulfamoyl]butanoate
CID 54952583
2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide
CID 62956946
2-(cyclopropylsulfonylamino)cyclopentane-1-carbothioamide
CID 64553686
N-(2-carbamothioylcyclopentyl)-3-methoxypropanamide
CID 62955874
methyl 4-(oxolan-3-ylsulfamoyl)butanoate
CID 80716402
methyl 4-[(3,3-dimethylcyclopentyl)sulfamoyl]butanoate
CID 115881165
methyl 4-[(1-amino-1-oxopropan-2-yl)sulfamoyl]butanoate
CID 61460199
N'-hydroxy-2-(propylsulfonylamino)cyclopentane-1-carboximidamide
CID 76978990
methyl 4-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)sulfamoyl]butanoate
CID 66212712
methyl 4-[cyclopentyl(propan-2-yl)sulfamoyl]butanoate
CID 86972402
methyl 4-[(3,3,5,5-tetramethylcyclohexyl)sulfamoyl]butanoate
CID 115919099

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate (CID 62957123) is methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NC1CCCC1C(N)=S.
What is the InChIKey of methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate?
The InChIKey is VGYUIUBHUJNGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S2/c1-17-10(14)6-3-7-19(15,16)13-9-5-2-4-8(9)11(12)18/h8-9,13H,2-7H2,1H3,(H2,12,18).
What are the key properties of methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate?
methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate has a molecular weight of 308.43 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate is sourced from PubChem (CID 62957123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).