N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine

C14H21NO3S — CID 60873517

IUPACN-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine
SMILESCCOc1cccc(CNC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H21NO3S/c1-2-18-14-5-3-4-12(10-14)11-15-13-6-8-19(16,17)9-7-13/h3-5,10,13,15H,2,6-9,11H2,1H3
InChIKeyPRLLBZLOPFMGIM-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.75
Rot. Bonds5

About N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine

N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine (PubChem CID 60873517) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine
PubChem CID60873517
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine
SMILESCCOc1cccc(CNC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H21NO3S/c1-2-18-14-5-3-4-12(10-14)11-15-13-6-8-19(16,17)9-7-13/h3-5,10,13,15H,2,6-9,11H2,1H3
InChIKeyPRLLBZLOPFMGIM-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-1-methylazepan-4-amine
CID 65070534
N-[(3-ethoxyphenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 60873537
N-[[3-(2-ethoxyethoxy)phenyl]methyl]cyclopentanamine
CID 54798922
2-(cyclopropylamino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 60873169
N-[(3-propoxyphenyl)methyl]cycloheptanamine
CID 29222103
N-[[3-(2-ethylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 43807424
N-[(3-hexoxyphenyl)methyl]cyclopentanamine
CID 54850259
N-[3-(3-ethoxyphenyl)propyl]cyclopropanamine
CID 79019318
N-[(3-cyclopropyloxyphenyl)methyl]cyclopropanamine
CID 114521707
N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide
CID 75455420
3-[(3-ethoxyphenyl)methylamino]piperidin-2-one
CID 62092858
3-[3-[(cyclopropylamino)methyl]phenoxy]-N-ethylpropanamide
CID 62324920

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine (CID 60873517) is N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine is CCOc1cccc(CNC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is PRLLBZLOPFMGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-18-14-5-3-4-12(10-14)11-15-13-6-8-19(16,17)9-7-13/h3-5,10,13,15H,2,6-9,11H2,1H3.
What are the key properties of N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine?
N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 283.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 60873517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).