N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C16H24FNO2S — CID 63842929

IUPACN-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCC(CC)C(C)NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C16H24FNO2S/c1-4-12(5-2)11(3)18-15-8-9-21(19,20)16-7-6-13(17)10-14(15)16/h6-7,10-12,15,18H,4-5,8-9H2,1-3H3
InChIKeyNSKLYUCSBCOMFK-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.46
Rot. Bonds5

About N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 63842929) has the molecular formula C16H24FNO2S and a molecular weight of 313.44 g/mol. Its IUPAC name is N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID63842929
Molecular FormulaC16H24FNO2S
Molecular Weight313.44 g/mol
Exact Mass313.15
IUPAC NameN-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCC(CC)C(C)NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C16H24FNO2S/c1-4-12(5-2)11(3)18-15-8-9-21(19,20)16-7-6-13(17)10-14(15)16/h6-7,10-12,15,18H,4-5,8-9H2,1-3H3
InChIKeyNSKLYUCSBCOMFK-UHFFFAOYSA-N
XLogP3.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 63842929) is N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CCC(CC)C(C)NC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is NSKLYUCSBCOMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2S/c1-4-12(5-2)11(3)18-15-8-9-21(19,20)16-7-6-13(17)10-14(15)16/h6-7,10-12,15,18H,4-5,8-9H2,1-3H3.
What are the key properties of N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 313.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 63842929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).