N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide

C12H14ClFN2OS — CID 54992211

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1ccc(F)cc1Cl)C(N)=S
InChIInChI=1S/C12H14ClFN2OS/c1-7(11(15)18)6-16(2)12(17)9-4-3-8(14)5-10(9)13/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyPDXSLZLQBCPOJN-UHFFFAOYSA-N
MW288.77 g/mol
LogP2.47
Rot. Bonds4

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide (PubChem CID 54992211) has the molecular formula C12H14ClFN2OS and a molecular weight of 288.77 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide
PubChem CID54992211
Molecular FormulaC12H14ClFN2OS
Molecular Weight288.77 g/mol
Exact Mass288.05
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1ccc(F)cc1Cl)C(N)=S
InChIInChI=1S/C12H14ClFN2OS/c1-7(11(15)18)6-16(2)12(17)9-4-3-8(14)5-10(9)13/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyPDXSLZLQBCPOJN-UHFFFAOYSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 52.47
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-N-ethyl-4-fluorobenzamide
CID 54987417
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide
CID 107676000
N-(2-aminoethyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 62686238
3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
CID 122111769
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide
CID 65098970
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
N-(1-aminopropan-2-yl)-2-chloro-4-fluoro-N-methylbenzamide;hydrochloride
CID 119584840
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide
CID 113402939
N-(3-bromopropyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 106441252
2-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 78768857
2-chloro-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-methylbenzamide
CID 111912534
4-amino-2-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide;hydrochloride
CID 119818676

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide (CID 54992211) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide is CC(CN(C)C(=O)c1ccc(F)cc1Cl)C(N)=S.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide?
The InChIKey is PDXSLZLQBCPOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2OS/c1-7(11(15)18)6-16(2)12(17)9-4-3-8(14)5-10(9)13/h3-5,7H,6H2,1-2H3,(H2,15,18).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide has a molecular weight of 288.77 g/mol, XLogP of 2.47, 4 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-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 54992211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).