N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine

C12H16FNO2S — CID 63910450

IUPACN-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2ccc(F)cc2)C1
InChIInChI=1S/C12H16FNO2S/c13-11-5-3-10(4-6-11)8-14-12-2-1-7-17(15,16)9-12/h3-6,12,14H,1-2,7-9H2
InChIKeyQEQXQSXIDXLRBM-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.49
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine

N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 63910450) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
PubChem CID63910450
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC NameN-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2ccc(F)cc2)C1
InChIInChI=1S/C12H16FNO2S/c13-11-5-3-10(4-6-11)8-14-12-2-1-7-17(15,16)9-12/h3-6,12,14H,1-2,7-9H2
InChIKeyQEQXQSXIDXLRBM-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
CID 63923324
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine
CID 63924406
2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine (CID 63910450) is N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCc2ccc(F)cc2)C1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is QEQXQSXIDXLRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c13-11-5-3-10(4-6-11)8-14-12-2-1-7-17(15,16)9-12/h3-6,12,14H,1-2,7-9H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine?
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 257.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63910450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).