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

C16H25NO3S — CID 43770089

IUPACN-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)COCCCNC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H25NO3S/c1-13(2)12-20-10-5-9-17-15-8-11-21(18,19)16-7-4-3-6-14(15)16/h3-4,6-7,13,15,17H,5,8-12H2,1-2H3
InChIKeyRCPZJCJIHXVXCJ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.56
Rot. Bonds7

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

N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43770089) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43770089
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)COCCCNC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H25NO3S/c1-13(2)12-20-10-5-9-17-15-8-11-21(18,19)16-7-4-3-6-14(15)16/h3-4,6-7,13,15,17H,5,8-12H2,1-2H3
InChIKeyRCPZJCJIHXVXCJ-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 102696007
N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925177
N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 81301169
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 113491993
1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43755058
6-fluoro-1,1-dioxo-N-(3-propoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82941544
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43538900
N-[(1-methylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925158
N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43590922
(4R)-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 99856217
N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162037

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 43770089) is N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CC(C)COCCCNC1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RCPZJCJIHXVXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-13(2)12-20-10-5-9-17-15-8-11-21(18,19)16-7-4-3-6-14(15)16/h3-4,6-7,13,15,17H,5,8-12H2,1-2H3.
What are the key properties of N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 311.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43770089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).