N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide

C13H16F2N2OS — CID 82814886

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide
SMILESCc1ccc(F)c(C(=O)N(C)C(C)CC(N)=S)c1F
InChIInChI=1S/C13H16F2N2OS/c1-7-4-5-9(14)11(12(7)15)13(18)17(3)8(2)6-10(16)19/h4-5,8H,6H2,1-3H3,(H2,16,19)
InChIKeyRCULRLYEBKQTGR-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.41
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide (PubChem CID 82814886) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide
PubChem CID82814886
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide
SMILESCc1ccc(F)c(C(=O)N(C)C(C)CC(N)=S)c1F
InChIInChI=1S/C13H16F2N2OS/c1-7-4-5-9(14)11(12(7)15)13(18)17(3)8(2)6-10(16)19/h4-5,8H,6H2,1-3H3,(H2,16,19)
InChIKeyRCULRLYEBKQTGR-UHFFFAOYSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
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-sulfanylidenebutan-2-yl)-2,6-difluoro-N-methylbenzamide
CID 63223093
N-(1-aminopropan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide
CID 113426493
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide
CID 82815244
N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
CID 55174721
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
CID 63223051
methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate
CID 82815569
N-butan-2-yl-2,6-difluoro-N-methyl-3-sulfamoylbenzamide
CID 63374555
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814
N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide
CID 82816222
N-(4-amino-4-sulfanylidenebutan-2-yl)-5-ethyl-N-methylthiophene-2-carboxamide
CID 63223103
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide
CID 114018352
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide (CID 82814886) is N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide is Cc1ccc(F)c(C(=O)N(C)C(C)CC(N)=S)c1F.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide?
The InChIKey is RCULRLYEBKQTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c1-7-4-5-9(14)11(12(7)15)13(18)17(3)8(2)6-10(16)19/h4-5,8H,6H2,1-3H3,(H2,16,19).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide has a molecular weight of 286.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide is sourced from PubChem (CID 82814886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).