2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate

C6H9ClN4O2S2 — CID 174701302

IUPAC2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate
SMILESClc1nccs1.[H]/N=C(\SC)N(C)[N+](=O)[O-]
InChIInChI=1S/C3H2ClNS.C3H7N3O2S/c4-3-5-1-2-6-3;1-5(6(7)8)3(4)9-2/h1-2H;4H,1-2H3/b;4-3-
InChIKeySVDVBLFDKBNSFJ-QGAMPUOQSA-N
MW268.75 g/mol
LogP2.20
Rot. Bonds1

About 2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate

2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate (PubChem CID 174701302) has the molecular formula C6H9ClN4O2S2 and a molecular weight of 268.75 g/mol. Its IUPAC name is 2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate.

Molecular Properties

Compound Name2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate
PubChem CID174701302
Molecular FormulaC6H9ClN4O2S2
Molecular Weight268.75 g/mol
Exact Mass267.99
IUPAC Name2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate
SMILESClc1nccs1.[H]/N=C(\SC)N(C)[N+](=O)[O-]
InChIInChI=1S/C3H2ClNS.C3H7N3O2S/c4-3-5-1-2-6-3;1-5(6(7)8)3(4)9-2/h1-2H;4H,1-2H3/b;4-3-
InChIKeySVDVBLFDKBNSFJ-QGAMPUOQSA-N
XLogP2.20
TPSA83.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 2740108
1-(1,3-thiazol-2-yl)ethyl nitrate
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1-ethyl-3-nitro-1-(1,3-thiazol-2-yl)urea
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2-methyl-2-[methyl(1,3-thiazol-2-yl)amino]propanoic acid
CID 62818927
3-chloro-N-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 110723358
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1,3-thiazol-2-yl N-ethyl-N-methylcarbamate
CID 174620445

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate?
The IUPAC name of 2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate (CID 174701302) is 2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate.
What is the SMILES notation for 2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate?
The canonical SMILES for 2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate is Clc1nccs1.[H]/N=C(\SC)N(C)[N+](=O)[O-].
What is the InChIKey of 2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate?
The InChIKey is SVDVBLFDKBNSFJ-QGAMPUOQSA-N. The full InChI is InChI=1S/C3H2ClNS.C3H7N3O2S/c4-3-5-1-2-6-3;1-5(6(7)8)3(4)9-2/h1-2H;4H,1-2H3/b;4-3-.
What are the key properties of 2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate?
2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate has a molecular weight of 268.75 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-thiazole;methyl N-methyl-N-nitrocarbamimidothioate is sourced from PubChem (CID 174701302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).