N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide

C12H14ClFN2OS — CID 61120893

IUPACN-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide
SMILESCCCC(NC(=O)c1cc(Cl)ccc1F)C(N)=S
InChIInChI=1S/C12H14ClFN2OS/c1-2-3-10(11(15)18)16-12(17)8-6-7(13)4-5-9(8)14/h4-6,10H,2-3H2,1H3,(H2,15,18)(H,16,17)
InChIKeyVEOCLKMRDCFTQG-UHFFFAOYSA-N
MW288.77 g/mol
LogP2.66
Rot. Bonds5

About N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide

N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide (PubChem CID 61120893) has the molecular formula C12H14ClFN2OS and a molecular weight of 288.77 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide
PubChem CID61120893
Molecular FormulaC12H14ClFN2OS
Molecular Weight288.77 g/mol
Exact Mass288.05
IUPAC NameN-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide
SMILESCCCC(NC(=O)c1cc(Cl)ccc1F)C(N)=S
InChIInChI=1S/C12H14ClFN2OS/c1-2-3-10(11(15)18)16-12(17)8-6-7(13)4-5-9(8)14/h4-6,10H,2-3H2,1H3,(H2,15,18)(H,16,17)
InChIKeyVEOCLKMRDCFTQG-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 52.66
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-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide
CID 82883979
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide
CID 106861270
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chlorofuran-3-carboxamide
CID 106684884
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
CID 61120312
N-(1-amino-1-sulfanylidenepentan-2-yl)-2,6-dichlorobenzamide
CID 61120309
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide
CID 61121293
2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
(2R)-2-[(2-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 99851723
N-[(2R)-1-aminopropan-2-yl]-5-chloro-2-fluorobenzamide
CID 104873078
5-chloro-N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294205
(2R)-2-[(4-chloro-2-methylbenzoyl)amino]pentanoic acid
CID 114027907

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide (CID 61120893) is N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide is CCCC(NC(=O)c1cc(Cl)ccc1F)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide?
The InChIKey is VEOCLKMRDCFTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2OS/c1-2-3-10(11(15)18)16-12(17)8-6-7(13)4-5-9(8)14/h4-6,10H,2-3H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide?
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide has a molecular weight of 288.77 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide is sourced from PubChem (CID 61120893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).