N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine

C14H21NO3S — CID 103913830

IUPACN-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine
SMILESCOc1cccc(CCNC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO3S/c1-18-14-6-2-4-12(10-14)7-8-15-13-5-3-9-19(16,17)11-13/h2,4,6,10,13,15H,3,5,7-9,11H2,1H3
InChIKeyDEEXTHKBMYXABE-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.40
Rot. Bonds5

About N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine

N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine (PubChem CID 103913830) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine
PubChem CID103913830
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine
SMILESCOc1cccc(CCNC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO3S/c1-18-14-6-2-4-12(10-14)7-8-15-13-5-3-9-19(16,17)11-13/h2,4,6,10,13,15H,3,5,7-9,11H2,1H3
InChIKeyDEEXTHKBMYXABE-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine
CID 103698593
N-[2-(3-methoxyphenyl)ethyl]-4-methylcyclohexan-1-amine
CID 103698595
3-ethyl-N-[2-(3-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 103698599
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine
CID 107850209
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109158925
N-[2-(3-methoxyphenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 5195618
N-[2-(3-methoxyphenyl)ethyl]-2,6-dimethyloxan-4-amine
CID 103920471
4-N-cycloheptyl-1-N-[2-(3-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 109048043
N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
CID 81144605
N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63923818
N-[2-(3-methoxyphenyl)ethyl]-5-methylthiolan-3-amine
CID 107850113

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine (CID 103913830) is N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine is COc1cccc(CCNC2CCCS(=O)(=O)C2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine?
The InChIKey is DEEXTHKBMYXABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-18-14-6-2-4-12(10-14)7-8-15-13-5-3-9-19(16,17)11-13/h2,4,6,10,13,15H,3,5,7-9,11H2,1H3.
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine?
N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine has a molecular weight of 283.39 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 103913830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).