N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C16H23NO3S — CID 104925172

IUPACN-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1(CNC2CCS(=O)(=O)c3ccccc32)CCOCC1
InChIInChI=1S/C16H23NO3S/c1-16(7-9-20-10-8-16)12-17-14-6-11-21(18,19)15-5-3-2-4-13(14)15/h2-5,14,17H,6-12H2,1H3
InChIKeyGACUDHYCPCGRMQ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.31
Rot. Bonds3

About N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 104925172) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID104925172
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1(CNC2CCS(=O)(=O)c3ccccc32)CCOCC1
InChIInChI=1S/C16H23NO3S/c1-16(7-9-20-10-8-16)12-17-14-6-11-21(18,19)15-5-3-2-4-13(14)15/h2-5,14,17H,6-12H2,1H3
InChIKeyGACUDHYCPCGRMQ-UHFFFAOYSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925158
N-[(1-methylcyclopentyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 63822577
N-[(1-ethylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104924977
1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43755058
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43763671
4-bromo-N-[(4-methyloxan-4-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 103846495
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 113491993
N-(furan-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43754917
N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 102696007
(4R)-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 99856217
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43538900

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 104925172) is N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CC1(CNC2CCS(=O)(=O)c3ccccc32)CCOCC1.
What is the InChIKey of N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is GACUDHYCPCGRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(7-9-20-10-8-16)12-17-14-6-11-21(18,19)15-5-3-2-4-13(14)15/h2-5,14,17H,6-12H2,1H3.
What are the key properties of N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 309.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 104925172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).