[(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate

C8H12F2N4O4S3 — CID 88738653

IUPAC[(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
SMILESCN(SN(C)C(=O)ONC(=S)CF)C(=O)ONC(=S)CF
InChIInChI=1S/C8H12F2N4O4S3/c1-13(7(15)17-11-5(19)3-9)21-14(2)8(16)18-12-6(20)4-10/h3-4H2,1-2H3,(H,11,19)(H,12,20)
InChIKeyKDHFWVGITUBROG-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.29
Rot. Bonds4

About [(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate

[(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate (PubChem CID 88738653) has the molecular formula C8H12F2N4O4S3 and a molecular weight of 362.41 g/mol. Its IUPAC name is [(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate.

Molecular Properties

Compound Name[(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
PubChem CID88738653
Molecular FormulaC8H12F2N4O4S3
Molecular Weight362.41 g/mol
Exact Mass362.00
IUPAC Name[(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
SMILESCN(SN(C)C(=O)ONC(=S)CF)C(=O)ONC(=S)CF
InChIInChI=1S/C8H12F2N4O4S3/c1-13(7(15)17-11-5(19)3-9)21-14(2)8(16)18-12-6(20)4-10/h3-4H2,1-2H3,(H,11,19)(H,12,20)
InChIKeyKDHFWVGITUBROG-UHFFFAOYSA-N
XLogP1.29
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
The IUPAC name of [(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate (CID 88738653) is [(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate.
What is the SMILES notation for [(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
The canonical SMILES for [(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate is CN(SN(C)C(=O)ONC(=S)CF)C(=O)ONC(=S)CF.
What is the InChIKey of [(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
The InChIKey is KDHFWVGITUBROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O4S3/c1-13(7(15)17-11-5(19)3-9)21-14(2)8(16)18-12-6(20)4-10/h3-4H2,1-2H3,(H,11,19)(H,12,20).
What are the key properties of [(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
[(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate has a molecular weight of 362.41 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate is sourced from PubChem (CID 88738653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).