methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate

C12H22N2O4S2 — CID 61458579

IUPACmethyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C12H22N2O4S2/c1-9(10(15)18-2)20(16,17)14-12(11(13)19)7-5-3-4-6-8-12/h9,14H,3-8H2,1-2H3,(H2,13,19)
InChIKeySZFXEFFDROJONO-UHFFFAOYSA-N
MW322.45 g/mol
LogP0.85
Rot. Bonds5

About methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate

methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate (PubChem CID 61458579) has the molecular formula C12H22N2O4S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate
PubChem CID61458579
Molecular FormulaC12H22N2O4S2
Molecular Weight322.45 g/mol
Exact Mass322.10
IUPAC Namemethyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C12H22N2O4S2/c1-9(10(15)18-2)20(16,17)14-12(11(13)19)7-5-3-4-6-8-12/h9,14H,3-8H2,1-2H3,(H2,13,19)
InChIKeySZFXEFFDROJONO-UHFFFAOYSA-N
XLogP0.85
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.85
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 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate?
The IUPAC name of methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate (CID 61458579) is methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1.
What is the InChIKey of methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate?
The InChIKey is SZFXEFFDROJONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S2/c1-9(10(15)18-2)20(16,17)14-12(11(13)19)7-5-3-4-6-8-12/h9,14H,3-8H2,1-2H3,(H2,13,19).
What are the key properties of methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate?
methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate has a molecular weight of 322.45 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-carbamothioylcycloheptyl)sulfamoyl]propanoate is sourced from PubChem (CID 61458579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).