3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide

C12H16F2N2OS — CID 62627895

IUPAC3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCSc1c(F)cc(N)cc1F
InChIInChI=1S/C12H16F2N2OS/c1-7(2)16-11(17)3-4-18-12-9(13)5-8(15)6-10(12)14/h5-7H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyRTMUZRMOOGZPDX-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.55
Rot. Bonds5

About 3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide

3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide (PubChem CID 62627895) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide
PubChem CID62627895
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCSc1c(F)cc(N)cc1F
InChIInChI=1S/C12H16F2N2OS/c1-7(2)16-11(17)3-4-18-12-9(13)5-8(15)6-10(12)14/h5-7H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyRTMUZRMOOGZPDX-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62626257
3-(4-amino-2-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62626603
2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 114234861
3-(4-amino-2-fluorophenyl)sulfonyl-N-propan-2-ylpropanamide
CID 81192554
2-(4-amino-2-fluoroanilino)-N-propan-2-ylacetamide
CID 43567846
3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide
CID 79518648
2-(4-amino-2,6-difluorophenyl)sulfanyl-N-pentan-2-ylpropanamide
CID 61360215
3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide
CID 113409518
2-(4-amino-2,6-difluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 61357517
3-(3-amino-5-fluorophenyl)sulfonyl-N-propan-2-ylpropanamide
CID 81182771
N-propan-2-yl-3-(2,4,5-trifluoroanilino)propanamide
CID 62814354
4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide
CID 94269958

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide (CID 62627895) is 3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide is CC(C)NC(=O)CCSc1c(F)cc(N)cc1F.
What is the InChIKey of 3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide?
The InChIKey is RTMUZRMOOGZPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS/c1-7(2)16-11(17)3-4-18-12-9(13)5-8(15)6-10(12)14/h5-7H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide?
3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide has a molecular weight of 274.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 62627895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).