N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine

C13H17BrClNO2S — CID 54982002

IUPACN-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine
SMILESCCOc1c(Br)cc(Cl)cc1NC1CCS(=O)CC1
InChIInChI=1S/C13H17BrClNO2S/c1-2-18-13-11(14)7-9(15)8-12(13)16-10-3-5-19(17)6-4-10/h7-8,10,16H,2-6H2,1H3
InChIKeyGJTMZFKQVNKLGX-UHFFFAOYSA-N
MW366.71 g/mol
LogP3.82
Rot. Bonds4

About N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine

N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine (PubChem CID 54982002) has the molecular formula C13H17BrClNO2S and a molecular weight of 366.71 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine
PubChem CID54982002
Molecular FormulaC13H17BrClNO2S
Molecular Weight366.71 g/mol
Exact Mass364.99
IUPAC NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine
SMILESCCOc1c(Br)cc(Cl)cc1NC1CCS(=O)CC1
InChIInChI=1S/C13H17BrClNO2S/c1-2-18-13-11(14)7-9(15)8-12(13)16-10-3-5-19(17)6-4-10/h7-8,10,16H,2-6H2,1H3
InChIKeyGJTMZFKQVNKLGX-UHFFFAOYSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine
CID 43690709
3-bromo-5-chloro-2-ethoxy-N-(4-ethylcyclohexyl)aniline
CID 63432002
1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone
CID 43782635
3-bromo-5-chloro-2-ethoxy-N-(3-methoxycyclohexyl)aniline
CID 106871709
N-(3-bromo-5-chloro-2-ethoxyphenyl)pyrrolidin-3-amine
CID 79724544
3-bromo-5-chloro-N-(cyclopropylmethyl)-2-ethoxyaniline
CID 43690788
N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine
CID 79955714
N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine
CID 43689268
N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43690803
3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline
CID 43689269
3-bromo-5-chloro-N-(1-cyclohexylethyl)-2-ethoxyaniline
CID 43782643
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine
CID 43691044

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine?
The IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine (CID 54982002) is N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine?
The canonical SMILES for N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine is CCOc1c(Br)cc(Cl)cc1NC1CCS(=O)CC1.
What is the InChIKey of N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine?
The InChIKey is GJTMZFKQVNKLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S/c1-2-18-13-11(14)7-9(15)8-12(13)16-10-3-5-19(17)6-4-10/h7-8,10,16H,2-6H2,1H3.
What are the key properties of N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine?
N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine has a molecular weight of 366.71 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine is sourced from PubChem (CID 54982002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).