ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate

C9H10F2N2S2 — CID 19906340

IUPACethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate
SMILESCCSC(=S)N(N)c1cc(F)ccc1F
InChIInChI=1S/C9H10F2N2S2/c1-2-15-9(14)13(12)8-5-6(10)3-4-7(8)11/h3-5H,2,12H2,1H3
InChIKeyBBCVFJDUOSSVAW-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.68
Rot. Bonds2

About ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate

ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate (PubChem CID 19906340) has the molecular formula C9H10F2N2S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate
PubChem CID19906340
Molecular FormulaC9H10F2N2S2
Molecular Weight248.32 g/mol
Exact Mass248.03
IUPAC Nameethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate
SMILESCCSC(=S)N(N)c1cc(F)ccc1F
InChIInChI=1S/C9H10F2N2S2/c1-2-15-9(14)13(12)8-5-6(10)3-4-7(8)11/h3-5H,2,12H2,1H3
InChIKeyBBCVFJDUOSSVAW-UHFFFAOYSA-N
XLogP2.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate?
The IUPAC name of ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate (CID 19906340) is ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate.
What is the SMILES notation for ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate?
The canonical SMILES for ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate is CCSC(=S)N(N)c1cc(F)ccc1F.
What is the InChIKey of ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate?
The InChIKey is BBCVFJDUOSSVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2S2/c1-2-15-9(14)13(12)8-5-6(10)3-4-7(8)11/h3-5H,2,12H2,1H3.
What are the key properties of ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate?
ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate has a molecular weight of 248.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate is sourced from PubChem (CID 19906340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).