N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine

C13H16BrNO2S — CID 115593290

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
SMILESBrc1cc(CNC2CCSCC2)cc2c1OCO2
InChIInChI=1S/C13H16BrNO2S/c14-11-5-9(6-12-13(11)17-8-16-12)7-15-10-1-3-18-4-2-10/h5-6,10,15H,1-4,7-8H2
InChIKeyZYSFHZNVVVBBPJ-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.16
Rot. Bonds3

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine (PubChem CID 115593290) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
PubChem CID115593290
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
SMILESBrc1cc(CNC2CCSCC2)cc2c1OCO2
InChIInChI=1S/C13H16BrNO2S/c14-11-5-9(6-12-13(11)17-8-16-12)7-15-10-1-3-18-4-2-10/h5-6,10,15H,1-4,7-8H2
InChIKeyZYSFHZNVVVBBPJ-UHFFFAOYSA-N
XLogP3.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509812
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
CID 113232378
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728524
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide
CID 43430506
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine
CID 115652898
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61281502
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 115732168
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide
CID 47078542
1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115129

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine (CID 115593290) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine is Brc1cc(CNC2CCSCC2)cc2c1OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine?
The InChIKey is ZYSFHZNVVVBBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-11-5-9(6-12-13(11)17-8-16-12)7-15-10-1-3-18-4-2-10/h5-6,10,15H,1-4,7-8H2.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine has a molecular weight of 330.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine is sourced from PubChem (CID 115593290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).