N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide

C14H18ClFN2OS — CID 81453961

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCC(N)=S)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2OS/c1-9(2)8-18(7-6-12(17)20)14(19)10-4-3-5-11(16)13(10)15/h3-5,9H,6-8H2,1-2H3,(H2,17,20)
InChIKeyGYCYDCSSDFQFOF-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.25
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide

N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 81453961) has the molecular formula C14H18ClFN2OS and a molecular weight of 316.83 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide
PubChem CID81453961
Molecular FormulaC14H18ClFN2OS
Molecular Weight316.83 g/mol
Exact Mass316.08
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCC(N)=S)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2OS/c1-9(2)8-18(7-6-12(17)20)14(19)10-4-3-5-11(16)13(10)15/h3-5,9H,6-8H2,1-2H3,(H2,17,20)
InChIKeyGYCYDCSSDFQFOF-UHFFFAOYSA-N
XLogP3.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.25
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-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide
CID 81454050
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-5-hydroxy-N-(2-methylpropyl)benzamide
CID 106501052
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-chloro-N-ethyl-3-fluorobenzamide
CID 81462148
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide
CID 107951193
3-amino-2-chloro-N-ethyl-N-(2-methylpropyl)benzamide
CID 112574718
2-amino-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzamide
CID 62662075
methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 79035725
2-chloro-3-fluoro-N,N-dimethylbenzamide
CID 57234037
N-(3-amino-3-sulfanylidenepropyl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 63287615
2-chloro-N-(3-chloropropyl)-3-fluoro-N-propan-2-ylbenzamide
CID 81461932
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 81265606
N-ethyl-3-fluoro-2-(methylamino)-N-(2-methylpropyl)benzamide
CID 62648944

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide (CID 81453961) is N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide is CC(C)CN(CCC(N)=S)C(=O)c1cccc(F)c1Cl.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide?
The InChIKey is GYCYDCSSDFQFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2OS/c1-9(2)8-18(7-6-12(17)20)14(19)10-4-3-5-11(16)13(10)15/h3-5,9H,6-8H2,1-2H3,(H2,17,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide?
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 316.83 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 81453961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).