3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide

C10H11F3N2S — CID 103371378

IUPAC3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CSc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3N2S/c11-10(12,13)8(9(14)15)6-16-7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,14,15)
InChIKeyQQUXYAYOFWCACJ-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.89
Rot. Bonds4

About 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide

3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide (PubChem CID 103371378) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide
PubChem CID103371378
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Name3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CSc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3N2S/c11-10(12,13)8(9(14)15)6-16-7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,14,15)
InChIKeyQQUXYAYOFWCACJ-UHFFFAOYSA-N
XLogP2.89
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Phenylthio)ethanimidamide hydrochloride
CID 2746028
2-Phenylsulfanylethanimidamide
CID 2746029
4-(4-Fluorophenyl)sulfanylbutanimidamide
CID 20314609
4-(4-Fluorophenyl)sulfinylbutanimidamide
CID 20314615
2-(2-Fluorophenyl)sulfanylethanimidamide
CID 28404306
4-(4-fluorophenyl)sulfanyl-N'-hydroxybutanimidamide
CID 54228806
3-(4-fluorophenyl)sulfanyl-N'-hydroxypropanimidamide
CID 54378119
2-(2-Fluorophenyl)sulfanylpropanimidamide
CID 61691738
2-(4-Fluorophenyl)sulfanyl-2-methylpropanimidamide
CID 143894496
1,1-Difluoro-2-methylpropan-1-amine;2-methylpropylsulfanylbenzene
CID 165135903
N'-hydroxy-2-phenylsulfanylethanimidamide
CID 9588373
4-(4-fluorophenyl)sulfanyl-N'-hydroxybutanimidamide
CID 20314606

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide (CID 103371378) is 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide is [H]/N=C(\N)C(CSc1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide?
The InChIKey is QQUXYAYOFWCACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c11-10(12,13)8(9(14)15)6-16-7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,14,15).
What are the key properties of 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide?
3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide has a molecular weight of 248.27 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide is sourced from PubChem (CID 103371378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).