methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate

C10H18N2O4S2 — CID 54951411

IUPACmethyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NC1(C(N)=S)CCCC1
InChIInChI=1S/C10H18N2O4S2/c1-16-8(13)4-7-18(14,15)12-10(9(11)17)5-2-3-6-10/h12H,2-7H2,1H3,(H2,11,17)
InChIKeySTQSADGQGIJMMC-UHFFFAOYSA-N
MW294.40 g/mol
LogP0.07
Rot. Bonds6

About methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate

methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate (PubChem CID 54951411) has the molecular formula C10H18N2O4S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate
PubChem CID54951411
Molecular FormulaC10H18N2O4S2
Molecular Weight294.40 g/mol
Exact Mass294.07
IUPAC Namemethyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NC1(C(N)=S)CCCC1
InChIInChI=1S/C10H18N2O4S2/c1-16-8(13)4-7-18(14,15)12-10(9(11)17)5-2-3-6-10/h12H,2-7H2,1H3,(H2,11,17)
InChIKeySTQSADGQGIJMMC-UHFFFAOYSA-N
XLogP0.07
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate?
The IUPAC name of methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate (CID 54951411) is methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NC1(C(N)=S)CCCC1.
What is the InChIKey of methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate?
The InChIKey is STQSADGQGIJMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S2/c1-16-8(13)4-7-18(14,15)12-10(9(11)17)5-2-3-6-10/h12H,2-7H2,1H3,(H2,11,17).
What are the key properties of methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate?
methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate has a molecular weight of 294.40 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-carbamothioylcyclopentyl)sulfamoyl]propanoate is sourced from PubChem (CID 54951411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).