N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide

C13H16ClFN2OS — CID 54987417

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFN2OS/c1-3-17(7-8(2)12(16)19)13(18)10-5-4-9(15)6-11(10)14/h4-6,8H,3,7H2,1-2H3,(H2,16,19)
InChIKeyUOBXVFWJEBZRPK-UHFFFAOYSA-N
MW302.80 g/mol
LogP2.86
Rot. Bonds5

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide (PubChem CID 54987417) has the molecular formula C13H16ClFN2OS and a molecular weight of 302.80 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide
PubChem CID54987417
Molecular FormulaC13H16ClFN2OS
Molecular Weight302.80 g/mol
Exact Mass302.07
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFN2OS/c1-3-17(7-8(2)12(16)19)13(18)10-5-4-9(15)6-11(10)14/h4-6,8H,3,7H2,1-2H3,(H2,16,19)
InChIKeyUOBXVFWJEBZRPK-UHFFFAOYSA-N
XLogP2.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 52.86
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-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 54992211
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide
CID 54987662
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 65098968
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide
CID 63194894
N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 79668411
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide
CID 54987663
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethyl-4-fluoro-2-hydroxybenzamide
CID 107016221
methyl 2-[(2-chloro-4-fluorobenzoyl)-ethylamino]acetate
CID 54979189
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide
CID 114559245
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide
CID 107951184
N-(1-aminopropan-2-yl)-2-chloro-4-fluoro-N-methylbenzamide;hydrochloride
CID 119584840
N-(3-amino-2-methylpropyl)-N-ethyl-2,4-difluorobenzamide
CID 54987846

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide (CID 54987417) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide is CCN(CC(C)C(N)=S)C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide?
The InChIKey is UOBXVFWJEBZRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2OS/c1-3-17(7-8(2)12(16)19)13(18)10-5-4-9(15)6-11(10)14/h4-6,8H,3,7H2,1-2H3,(H2,16,19).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide has a molecular weight of 302.80 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide is sourced from PubChem (CID 54987417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).