3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide

C11H12F2N2S — CID 90764658

IUPAC3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide
SMILES[H]/N=C(\CC(N)=S)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C11H12F2N2S/c1-11(12,13)8-4-2-7(3-5-8)9(14)6-10(15)16/h2-5,14H,6H2,1H3,(H2,15,16)/b14-9+
InChIKeyDLKHODFJJWQYQF-NTEUORMPSA-N
MW242.29 g/mol
LogP2.84
Rot. Bonds4

About 3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide

3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide (PubChem CID 90764658) has the molecular formula C11H12F2N2S and a molecular weight of 242.29 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide
PubChem CID90764658
Molecular FormulaC11H12F2N2S
Molecular Weight242.29 g/mol
Exact Mass242.07
IUPAC Name3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide
SMILES[H]/N=C(\CC(N)=S)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C11H12F2N2S/c1-11(12,13)8-4-2-7(3-5-8)9(14)6-10(15)16/h2-5,14H,6H2,1H3,(H2,15,16)/b14-9+
InChIKeyDLKHODFJJWQYQF-NTEUORMPSA-N
XLogP2.84
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide?
The IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide (CID 90764658) is 3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide.
What is the SMILES notation for 3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide?
The canonical SMILES for 3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide is [H]/N=C(\CC(N)=S)c1ccc(C(C)(F)F)cc1.
What is the InChIKey of 3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide?
The InChIKey is DLKHODFJJWQYQF-NTEUORMPSA-N. The full InChI is InChI=1S/C11H12F2N2S/c1-11(12,13)8-4-2-7(3-5-8)9(14)6-10(15)16/h2-5,14H,6H2,1H3,(H2,15,16)/b14-9+.
What are the key properties of 3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide?
3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide has a molecular weight of 242.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethyl)phenyl]-3-iminopropanethioamide is sourced from PubChem (CID 90764658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).