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

C12H15BrClNO2S — CID 83235550

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C12H15BrClNO2S/c13-11-7-9(1-2-12(11)14)8-15-10-3-5-18(16,17)6-4-10/h1-2,7,10,15H,3-6,8H2
InChIKeyMRIDJOWHEMTEIJ-UHFFFAOYSA-N
MW352.68 g/mol
LogP2.77
Rot. Bonds3

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

N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine (PubChem CID 83235550) has the molecular formula C12H15BrClNO2S and a molecular weight of 352.68 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine
PubChem CID83235550
Molecular FormulaC12H15BrClNO2S
Molecular Weight352.68 g/mol
Exact Mass350.97
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C12H15BrClNO2S/c13-11-7-9(1-2-12(11)14)8-15-10-3-5-18(16,17)6-4-10/h1-2,7,10,15H,3-6,8H2
InChIKeyMRIDJOWHEMTEIJ-UHFFFAOYSA-N
XLogP2.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine with MolForge

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
N-[(3-bromo-4-chlorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115908020
[4-[(3-bromo-4-chlorophenyl)methylamino]piperidin-1-yl]-cyclopropylmethanone
CID 83232075
ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate
CID 83232807
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
N-[(3-bromo-4-chlorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 83235904
N-[(4-bromo-3-chlorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 103581523
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988
N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 115568435
N-[(3-bromo-4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 83236019
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 56824101

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine (CID 83235550) is N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCc2ccc(Cl)c(Br)c2)CC1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is MRIDJOWHEMTEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2S/c13-11-7-9(1-2-12(11)14)8-15-10-3-5-18(16,17)6-4-10/h1-2,7,10,15H,3-6,8H2.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine?
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 352.68 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 83235550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).