N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine

C14H21NO2S — CID 62391393

IUPACN-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine
SMILESCCc1ccccc1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H21NO2S/c1-2-12-5-3-4-6-13(12)11-15-14-7-9-18(16,17)10-8-14/h3-6,14-15H,2,7-11H2,1H3
InChIKeyNXISTNRXEJHUQZ-UHFFFAOYSA-N
MW267.39 g/mol
LogP1.92
Rot. Bonds4

About N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine

N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine (PubChem CID 62391393) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine
PubChem CID62391393
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine
SMILESCCc1ccccc1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H21NO2S/c1-2-12-5-3-4-6-13(12)11-15-14-7-9-18(16,17)10-8-14/h3-6,14-15H,2,7-11H2,1H3
InChIKeyNXISTNRXEJHUQZ-UHFFFAOYSA-N
XLogP1.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-[(2-ethylphenyl)methyl]cyclohexane-1,4-diamine
CID 55067066
N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 54861845
2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol
CID 43615074
N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 62427777
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824
N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine
CID 102909509
N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine
CID 104503849
N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
CID 43614880
4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 64681377
N-[(2-ethylphenyl)methyl]-2-methyloxan-4-amine
CID 64681355
N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 60873517
N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 104815757

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine (CID 62391393) is N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine is CCc1ccccc1CNC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is NXISTNRXEJHUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-12-5-3-4-6-13(12)11-15-14-7-9-18(16,17)10-8-14/h3-6,14-15H,2,7-11H2,1H3.
What are the key properties of N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine?
N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 267.39 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 62391393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).