N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide

C9H12F6N2OS — CID 103309906

IUPACN-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide
SMILESCCCN(CC(N)=S)C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6N2OS/c1-2-3-17(4-5(16)19)7(18)6(8(10,11)12)9(13,14)15/h6H,2-4H2,1H3,(H2,16,19)
InChIKeyKSSMQSSVNZSVEL-UHFFFAOYSA-N
MW310.26 g/mol
LogP2.25
Rot. Bonds5

About N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide

N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide (PubChem CID 103309906) has the molecular formula C9H12F6N2OS and a molecular weight of 310.26 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide
PubChem CID103309906
Molecular FormulaC9H12F6N2OS
Molecular Weight310.26 g/mol
Exact Mass310.06
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide
SMILESCCCN(CC(N)=S)C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6N2OS/c1-2-3-17(4-5(16)19)7(18)6(8(10,11)12)9(13,14)15/h6H,2-4H2,1H3,(H2,16,19)
InChIKeyKSSMQSSVNZSVEL-UHFFFAOYSA-N
XLogP2.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 52.25
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)-N,2-dipropylpentanamide
CID 82985340
1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea
CID 79154517
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310813
N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908478
N,N-bis(2-chloroethyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310045
N-(2-cyanoethyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309842
N-(2-amino-2-sulfanylideneethyl)-2-cyclobutyl-N-propylacetamide
CID 103163676
(2S)-2-amino-N-propyl-N-(2,2,2-trifluoroethyl)propanamide
CID 61146661
N-(2-amino-2-sulfanylideneethyl)-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide
CID 20722946
2-[2-hydroxyethyl(propyl)amino]ethanethioamide
CID 61424622
3,3,3-trifluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)propanamide
CID 107483448
3,3,3-trifluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-(trifluoromethyl)propanamide
CID 103310231

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide (CID 103309906) is N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide is CCCN(CC(N)=S)C(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide?
The InChIKey is KSSMQSSVNZSVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6N2OS/c1-2-3-17(4-5(16)19)7(18)6(8(10,11)12)9(13,14)15/h6H,2-4H2,1H3,(H2,16,19).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide?
N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide has a molecular weight of 310.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-3,3,3-trifluoro-N-propyl-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103309906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).