methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate

C10H8F2N4O2S — CID 22713116

IUPACmethyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate
SMILESCOC(=O)NNC(=S)Nc1cc(F)c(C#N)cc1F
InChIInChI=1S/C10H8F2N4O2S/c1-18-10(17)16-15-9(19)14-8-3-6(11)5(4-13)2-7(8)12/h2-3H,1H3,(H,16,17)(H2,14,15,19)
InChIKeyXLQVMMDMIQGAKK-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.39
Rot. Bonds1

About methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate

methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate (PubChem CID 22713116) has the molecular formula C10H8F2N4O2S and a molecular weight of 286.26 g/mol. Its IUPAC name is methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate
PubChem CID22713116
Molecular FormulaC10H8F2N4O2S
Molecular Weight286.26 g/mol
Exact Mass286.03
IUPAC Namemethyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate
SMILESCOC(=O)NNC(=S)Nc1cc(F)c(C#N)cc1F
InChIInChI=1S/C10H8F2N4O2S/c1-18-10(17)16-15-9(19)14-8-3-6(11)5(4-13)2-7(8)12/h2-3H,1H3,(H,16,17)(H2,14,15,19)
InChIKeyXLQVMMDMIQGAKK-UHFFFAOYSA-N
XLogP1.39
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-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 methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate?
The IUPAC name of methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate (CID 22713116) is methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate.
What is the SMILES notation for methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate?
The canonical SMILES for methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate is COC(=O)NNC(=S)Nc1cc(F)c(C#N)cc1F.
What is the InChIKey of methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate?
The InChIKey is XLQVMMDMIQGAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4O2S/c1-18-10(17)16-15-9(19)14-8-3-6(11)5(4-13)2-7(8)12/h2-3H,1H3,(H,16,17)(H2,14,15,19).
What are the key properties of methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate?
methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate has a molecular weight of 286.26 g/mol, XLogP of 1.39, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate is sourced from PubChem (CID 22713116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).