N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine

C13H12N4O2S2 — CID 63808703

IUPACN-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine
SMILESCNCc1c(Sc2ccc([N+](=O)[O-])cc2)nc2sccn12
InChIInChI=1S/C13H12N4O2S2/c1-14-8-11-12(15-13-16(11)6-7-20-13)21-10-4-2-9(3-5-10)17(18)19/h2-7,14H,8H2,1H3
InChIKeyRAYZBPWFQBDSFD-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.17
Rot. Bonds5

About N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine

N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine (PubChem CID 63808703) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine
PubChem CID63808703
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC NameN-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine
SMILESCNCc1c(Sc2ccc([N+](=O)[O-])cc2)nc2sccn12
InChIInChI=1S/C13H12N4O2S2/c1-14-8-11-12(15-13-16(11)6-7-20-13)21-10-4-2-9(3-5-10)17(18)19/h2-7,14H,8H2,1H3
InChIKeyRAYZBPWFQBDSFD-UHFFFAOYSA-N
XLogP3.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.17
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

1-[6-(4,6-dimethylpyrimidin-2-yl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]-N-methylmethanamine
CID 63808078
N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline
CID 43785802
N-methyl-1-[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 115383874
N-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylphenyl]acetamide
CID 18095387
4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylphenol
CID 54911188
6-(4-chlorophenyl)sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
CID 1482508
N-[(6-phenylsulfanylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine
CID 63804515
3-[5-(methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropan-1-ol
CID 66128131
[6-(4-tert-butylphenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 63807450
1-[6-(2-methoxyethylsulfanyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-methylmethanamine
CID 63808708
2-methyl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline
CID 43785855
[6-(4-chlorophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 55238469

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine?
The IUPAC name of N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine (CID 63808703) is N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine is CNCc1c(Sc2ccc([N+](=O)[O-])cc2)nc2sccn12.
What is the InChIKey of N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine?
The InChIKey is RAYZBPWFQBDSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-14-8-11-12(15-13-16(11)6-7-20-13)21-10-4-2-9(3-5-10)17(18)19/h2-7,14H,8H2,1H3.
What are the key properties of N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine?
N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine has a molecular weight of 320.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine is sourced from PubChem (CID 63808703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).