N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine

C14H11BrN4O2S2 — CID 86681170

IUPACN-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine
SMILESCSc1nc2c(Br)cc(CNc3ncccc3[N+](=O)[O-])cc2s1
InChIInChI=1S/C14H11BrN4O2S2/c1-22-14-18-12-9(15)5-8(6-11(12)23-14)7-17-13-10(19(20)21)3-2-4-16-13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyRDDQJKGCSYFFBN-UHFFFAOYSA-N
MW411.31 g/mol
LogP4.70
Rot. Bonds5

About N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine

N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 86681170) has the molecular formula C14H11BrN4O2S2 and a molecular weight of 411.31 g/mol. Its IUPAC name is N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine
PubChem CID86681170
Molecular FormulaC14H11BrN4O2S2
Molecular Weight411.31 g/mol
Exact Mass409.95
IUPAC NameN-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine
SMILESCSc1nc2c(Br)cc(CNc3ncccc3[N+](=O)[O-])cc2s1
InChIInChI=1S/C14H11BrN4O2S2/c1-22-14-18-12-9(15)5-8(6-11(12)23-14)7-17-13-10(19(20)21)3-2-4-16-13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyRDDQJKGCSYFFBN-UHFFFAOYSA-N
XLogP4.70
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 122158489
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
CID 86681218
N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
CID 133279684
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
CID 54903766
N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide
CID 32884362
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine
CID 133347347
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111440

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine (CID 86681170) is N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine is CSc1nc2c(Br)cc(CNc3ncccc3[N+](=O)[O-])cc2s1.
What is the InChIKey of N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is RDDQJKGCSYFFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2S2/c1-22-14-18-12-9(15)5-8(6-11(12)23-14)7-17-13-10(19(20)21)3-2-4-16-13/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine?
N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 411.31 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 86681170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).