N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide

C10H11FN2OS — CID 63210073

IUPACN-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(N)=S)ccc1F
InChIInChI=1S/C10H11FN2OS/c1-6-4-7(2-3-8(6)11)10(14)13-5-9(12)15/h2-4H,5H2,1H3,(H2,12,15)(H,13,14)
InChIKeyMFBAVNZNMRWDAN-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.15
Rot. Bonds3

About N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide

N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide (PubChem CID 63210073) has the molecular formula C10H11FN2OS and a molecular weight of 226.28 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
PubChem CID63210073
Molecular FormulaC10H11FN2OS
Molecular Weight226.28 g/mol
Exact Mass226.06
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(N)=S)ccc1F
InChIInChI=1S/C10H11FN2OS/c1-6-4-7(2-3-8(6)11)10(14)13-5-9(12)15/h2-4H,5H2,1H3,(H2,12,15)(H,13,14)
InChIKeyMFBAVNZNMRWDAN-UHFFFAOYSA-N
XLogP1.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide
CID 63210296
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-methylbenzamide
CID 78995301
N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide
CID 64991928
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
4-fluoro-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide
CID 112689546
N-(2-amino-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide
CID 63767461
N-(3,3-dimethylbutyl)-4-fluoro-3-methylbenzamide
CID 115611491
4-fluoro-3-methyl-N-(3-methylbutyl)benzamide
CID 63212522
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
4-fluoro-N-(5-hydroxypentyl)-3-methylbenzamide
CID 107317159
N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide
CID 106845201
N-[2-(4-aminophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63209632

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide (CID 63210073) is N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NCC(N)=S)ccc1F.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide?
The InChIKey is MFBAVNZNMRWDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2OS/c1-6-4-7(2-3-8(6)11)10(14)13-5-9(12)15/h2-4H,5H2,1H3,(H2,12,15)(H,13,14).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide?
N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide has a molecular weight of 226.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 63210073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).