1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine

C13H14BrN3S — CID 116650283

IUPAC1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
SMILESNc1ccc2c(c1)CCCC2Nc1nc(Br)cs1
InChIInChI=1S/C13H14BrN3S/c14-12-7-18-13(17-12)16-11-3-1-2-8-6-9(15)4-5-10(8)11/h4-7,11H,1-3,15H2,(H,16,17)
InChIKeyQBTAADYIRSEBSG-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.98
Rot. Bonds2

About 1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine

1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine (PubChem CID 116650283) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
PubChem CID116650283
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
SMILESNc1ccc2c(c1)CCCC2Nc1nc(Br)cs1
InChIInChI=1S/C13H14BrN3S/c14-12-7-18-13(17-12)16-11-3-1-2-8-6-9(15)4-5-10(8)11/h4-7,11H,1-3,15H2,(H,16,17)
InChIKeyQBTAADYIRSEBSG-UHFFFAOYSA-N
XLogP3.98
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650362
1-N-(3-propyl-1,2,4-thiadiazol-5-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650369
1-N-(5-chloropyrimidin-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650411
1-N-thieno[2,3-d]pyrimidin-4-yl-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650383
2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-6-methylpyridine-4-carbonitrile
CID 114770250
1-N-(6-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650350
1-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650402
3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 79398738
1-N-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79742028
1-N-pentan-3-yl-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650654
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-5-bromopyridine-3-carboxamide
CID 116649702
1-N-(5-methoxy-2-methyl-4-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 106660945

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine?
The IUPAC name of 1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine (CID 116650283) is 1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine.
What is the SMILES notation for 1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine?
The canonical SMILES for 1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine is Nc1ccc2c(c1)CCCC2Nc1nc(Br)cs1.
What is the InChIKey of 1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine?
The InChIKey is QBTAADYIRSEBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c14-12-7-18-13(17-12)16-11-3-1-2-8-6-9(15)4-5-10(8)11/h4-7,11H,1-3,15H2,(H,16,17).
What are the key properties of 1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine?
1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine has a molecular weight of 324.25 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-1,3-thiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine is sourced from PubChem (CID 116650283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).