4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine

C15H14BrN3S2 — CID 172852922

IUPAC4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCSc1nc2c(CNc3ccc(Br)cc3N)cccc2s1
InChIInChI=1S/C15H14BrN3S2/c1-20-15-19-14-9(3-2-4-13(14)21-15)8-18-12-6-5-10(16)7-11(12)17/h2-7,18H,8,17H2,1H3
InChIKeyYHQIXBSOMWGVGN-UHFFFAOYSA-N
MW380.34 g/mol
LogP4.97
Rot. Bonds4

About 4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine

4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 172852922) has the molecular formula C15H14BrN3S2 and a molecular weight of 380.34 g/mol. Its IUPAC name is 4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine
PubChem CID172852922
Molecular FormulaC15H14BrN3S2
Molecular Weight380.34 g/mol
Exact Mass378.98
IUPAC Name4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCSc1nc2c(CNc3ccc(Br)cc3N)cccc2s1
InChIInChI=1S/C15H14BrN3S2/c1-20-15-19-14-9(3-2-4-13(14)21-15)8-18-12-6-5-10(16)7-11(12)17/h2-7,18H,8,17H2,1H3
InChIKeyYHQIXBSOMWGVGN-UHFFFAOYSA-N
XLogP4.97
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine (CID 172852922) is 4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine is CSc1nc2c(CNc3ccc(Br)cc3N)cccc2s1.
What is the InChIKey of 4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is YHQIXBSOMWGVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S2/c1-20-15-19-14-9(3-2-4-13(14)21-15)8-18-12-6-5-10(16)7-11(12)17/h2-7,18H,8,17H2,1H3.
What are the key properties of 4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine?
4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 380.34 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 172852922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).