N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C17H25NO2S — CID 81390967

IUPACN-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESC[C@H](NC1CCS(=O)(=O)c2ccccc21)C1CCCCC1
InChIInChI=1S/C17H25NO2S/c1-13(14-7-3-2-4-8-14)18-16-11-12-21(19,20)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,16,18H,2-4,7-8,11-12H2,1H3/t13-,16?/m0/s1
InChIKeyAGTRSQRKRVAANG-KNVGNIICSA-N
MW307.46 g/mol
LogP3.46
Rot. Bonds3

About N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 81390967) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID81390967
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESC[C@H](NC1CCS(=O)(=O)c2ccccc21)C1CCCCC1
InChIInChI=1S/C17H25NO2S/c1-13(14-7-3-2-4-8-14)18-16-11-12-21(19,20)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,16,18H,2-4,7-8,11-12H2,1H3/t13-,16?/m0/s1
InChIKeyAGTRSQRKRVAANG-KNVGNIICSA-N
XLogP3.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
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-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 81390967) is N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is C[C@H](NC1CCS(=O)(=O)c2ccccc21)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is AGTRSQRKRVAANG-KNVGNIICSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13(14-7-3-2-4-8-14)18-16-11-12-21(19,20)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,16,18H,2-4,7-8,11-12H2,1H3/t13-,16?/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 307.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 81390967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).