N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine

C12H16FNO2S — CID 62125242

IUPACN-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1cc(F)ccc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO2S/c1-9-6-11(13)3-2-10(9)7-14-12-4-5-17(15,16)8-12/h2-3,6,12,14H,4-5,7-8H2,1H3
InChIKeyHQQYLBJKTUPBFX-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.41
Rot. Bonds3

About N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine

N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 62125242) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID62125242
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC NameN-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1cc(F)ccc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16FNO2S/c1-9-6-11(13)3-2-10(9)7-14-12-4-5-17(15,16)8-12/h2-3,6,12,14H,4-5,7-8H2,1H3
InChIKeyHQQYLBJKTUPBFX-UHFFFAOYSA-N
XLogP1.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile
CID 107903650
N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
CID 43614880
1-cyclopropyl-N-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-amine
CID 62136121
4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile
CID 43179437
[1-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105258993
1-(1,1-dioxothiolan-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]methanamine
CID 81038538
N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43177543
N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxycyclobutan-1-amine
CID 104587914
[1-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propan-2-yl]hydrazine
CID 105340830
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 114346556
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 62125242) is N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine is Cc1cc(F)ccc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is HQQYLBJKTUPBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-9-6-11(13)3-2-10(9)7-14-12-4-5-17(15,16)8-12/h2-3,6,12,14H,4-5,7-8H2,1H3.
What are the key properties of N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 257.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 62125242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).