N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide

C12H14F2N2OS — CID 82814814

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
SMILESCCC(NC(=O)c1c(F)ccc(C)c1F)C(N)=S
InChIInChI=1S/C12H14F2N2OS/c1-3-8(11(15)18)16-12(17)9-7(13)5-4-6(2)10(9)14/h4-5,8H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyBVMSQPPDHUBDEX-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.07
Rot. Bonds4

About N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide (PubChem CID 82814814) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
PubChem CID82814814
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
SMILESCCC(NC(=O)c1c(F)ccc(C)c1F)C(N)=S
InChIInChI=1S/C12H14F2N2OS/c1-3-8(11(15)18)16-12(17)9-7(13)5-4-6(2)10(9)14/h4-5,8H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyBVMSQPPDHUBDEX-UHFFFAOYSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.07
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-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide
CID 114559235
2,6-difluoro-N-(1-hydroxybutan-2-yl)-3-methylbenzamide
CID 82815553
methyl 2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoate
CID 82799828
(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82815432
N-(1-aminopentan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82816022
N-(1-bromopropan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82818849
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
CID 61120496
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide
CID 82883979
2-[(2,6-difluoro-3-methylbenzoyl)amino]propanoic acid
CID 82815283
2,6-difluoro-3-methyl-N-(3-oxobutan-2-yl)benzamide
CID 82814887
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 107675964
2,6-difluoro-N-(5-hydroxypentan-2-yl)-3-methylbenzamide
CID 82816389

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide (CID 82814814) is N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide is CCC(NC(=O)c1c(F)ccc(C)c1F)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide?
The InChIKey is BVMSQPPDHUBDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c1-3-8(11(15)18)16-12(17)9-7(13)5-4-6(2)10(9)14/h4-5,8H,3H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide has a molecular weight of 272.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide is sourced from PubChem (CID 82814814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).