N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide

C11H8FN3OS — CID 107020704

IUPACN,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide
SMILESN#CCN(CC#N)C(=O)c1cc(S)ccc1F
InChIInChI=1S/C11H8FN3OS/c12-10-2-1-8(17)7-9(10)11(16)15(5-3-13)6-4-14/h1-2,7,17H,5-6H2
InChIKeyAUJJCYFVLNKKCA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.60
Rot. Bonds3

About N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide

N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide (PubChem CID 107020704) has the molecular formula C11H8FN3OS and a molecular weight of 249.27 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide
PubChem CID107020704
Molecular FormulaC11H8FN3OS
Molecular Weight249.27 g/mol
Exact Mass249.04
IUPAC NameN,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide
SMILESN#CCN(CC#N)C(=O)c1cc(S)ccc1F
InChIInChI=1S/C11H8FN3OS/c12-10-2-1-8(17)7-9(10)11(16)15(5-3-13)6-4-14/h1-2,7,17H,5-6H2
InChIKeyAUJJCYFVLNKKCA-UHFFFAOYSA-N
XLogP1.60
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylamino)propyl]-N-ethyl-2-fluoro-5-sulfanylbenzamide
CID 107036899
N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
CID 113281596
N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
CID 114208850
N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide
CID 60612844
N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide
CID 114208888
N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
CID 79017496
4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide
CID 61227255
4-chloro-N,N-bis(cyanomethyl)benzamide
CID 728640
N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034079
2-fluoro-N-[(4-fluorophenyl)methyl]-N-methyl-5-sulfanylbenzamide
CID 107024225
2-fluoro-N-(3-hydroxypropyl)-5-sulfanylbenzamide
CID 107028407
2-fluoro-N-(4-fluorophenyl)-N-methyl-5-sulfanylbenzamide
CID 107027600

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide?
The IUPAC name of N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide (CID 107020704) is N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide is N#CCN(CC#N)C(=O)c1cc(S)ccc1F.
What is the InChIKey of N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide?
The InChIKey is AUJJCYFVLNKKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3OS/c12-10-2-1-8(17)7-9(10)11(16)15(5-3-13)6-4-14/h1-2,7,17H,5-6H2.
What are the key properties of N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide?
N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide has a molecular weight of 249.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide is sourced from PubChem (CID 107020704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).