N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide

C9H16F2N2OS — CID 114383444

IUPACN-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCC(F)(F)CN)CCCS1
InChIInChI=1S/C9H16F2N2OS/c1-8(3-2-4-15-8)7(14)13-6-9(10,11)5-12/h2-6,12H2,1H3,(H,13,14)
InChIKeyJGSUUAZOCVFHOH-UHFFFAOYSA-N
MW238.30 g/mol
LogP0.98
Rot. Bonds4

About N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide

N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide (PubChem CID 114383444) has the molecular formula C9H16F2N2OS and a molecular weight of 238.30 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide
PubChem CID114383444
Molecular FormulaC9H16F2N2OS
Molecular Weight238.30 g/mol
Exact Mass238.10
IUPAC NameN-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCC(F)(F)CN)CCCS1
InChIInChI=1S/C9H16F2N2OS/c1-8(3-2-4-15-8)7(14)13-6-9(10,11)5-12/h2-6,12H2,1H3,(H,13,14)
InChIKeyJGSUUAZOCVFHOH-UHFFFAOYSA-N
XLogP0.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide (CID 114383444) is N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide is CC1(C(=O)NCC(F)(F)CN)CCCS1.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide?
The InChIKey is JGSUUAZOCVFHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2OS/c1-8(3-2-4-15-8)7(14)13-6-9(10,11)5-12/h2-6,12H2,1H3,(H,13,14).
What are the key properties of N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide?
N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide has a molecular weight of 238.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 114383444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).