4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine

C11H11N3O2S2 — CID 24700555

IUPAC4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O2S2/c1-7-10(18-11(12)13-7)17-6-8-3-2-4-9(5-8)14(15)16/h2-5H,6H2,1H3,(H2,12,13)
InChIKeyDWLNQDIQRCJVMB-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.23
Rot. Bonds4

About 4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine

4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine (PubChem CID 24700555) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine
PubChem CID24700555
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Name4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O2S2/c1-7-10(18-11(12)13-7)17-6-8-3-2-4-9(5-8)14(15)16/h2-5H,6H2,1H3,(H2,12,13)
InChIKeyDWLNQDIQRCJVMB-UHFFFAOYSA-N
XLogP3.23
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 60791058
5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 24690122
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825217
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
CID 143409987
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
4-methyl-5-(pyrimidin-2-ylmethylsulfanyl)-1,3-thiazol-2-amine
CID 62698614
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine (CID 24700555) is 4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine is Cc1nc(N)sc1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine?
The InChIKey is DWLNQDIQRCJVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c1-7-10(18-11(12)13-7)17-6-8-3-2-4-9(5-8)14(15)16/h2-5H,6H2,1H3,(H2,12,13).
What are the key properties of 4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine?
4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine has a molecular weight of 281.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 24700555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).