methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate

C10H18N2O4S2 — CID 54951999

IUPACmethyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C10H18N2O4S2/c1-16-8(13)7-18(14,15)12-10(9(11)17)5-3-2-4-6-10/h12H,2-7H2,1H3,(H2,11,17)
InChIKeySBDJOBAFSFKCQA-UHFFFAOYSA-N
MW294.40 g/mol
LogP0.07
Rot. Bonds5

About methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate

methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate (PubChem CID 54951999) has the molecular formula C10H18N2O4S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate
PubChem CID54951999
Molecular FormulaC10H18N2O4S2
Molecular Weight294.40 g/mol
Exact Mass294.07
IUPAC Namemethyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C10H18N2O4S2/c1-16-8(13)7-18(14,15)12-10(9(11)17)5-3-2-4-6-10/h12H,2-7H2,1H3,(H2,11,17)
InChIKeySBDJOBAFSFKCQA-UHFFFAOYSA-N
XLogP0.07
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate?
The IUPAC name of methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate (CID 54951999) is methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate?
The canonical SMILES for methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate is COC(=O)CS(=O)(=O)NC1(C(N)=S)CCCCC1.
What is the InChIKey of methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate?
The InChIKey is SBDJOBAFSFKCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S2/c1-16-8(13)7-18(14,15)12-10(9(11)17)5-3-2-4-6-10/h12H,2-7H2,1H3,(H2,11,17).
What are the key properties of methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate?
methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate has a molecular weight of 294.40 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-carbamothioylcyclohexyl)sulfamoyl]acetate is sourced from PubChem (CID 54951999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).