methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate

C11H15ClN4O3S2 — CID 57061947

IUPACmethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate
SMILESCCCCC(=O)/N=C(\SC)N(Cc1cnc(Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3S2/c1-3-4-5-9(17)14-11(20-2)15(16(18)19)7-8-6-13-10(12)21-8/h6H,3-5,7H2,1-2H3/b14-11-
InChIKeyUGIVPLHHODITAK-KAMYIIQDSA-N
MW350.85 g/mol
LogP3.23
Rot. Bonds6

About methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate

methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate (PubChem CID 57061947) has the molecular formula C11H15ClN4O3S2 and a molecular weight of 350.85 g/mol. Its IUPAC name is methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate
PubChem CID57061947
Molecular FormulaC11H15ClN4O3S2
Molecular Weight350.85 g/mol
Exact Mass350.03
IUPAC Namemethyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate
SMILESCCCCC(=O)/N=C(\SC)N(Cc1cnc(Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3S2/c1-3-4-5-9(17)14-11(20-2)15(16(18)19)7-8-6-13-10(12)21-8/h6H,3-5,7H2,1-2H3/b14-11-
InChIKeyUGIVPLHHODITAK-KAMYIIQDSA-N
XLogP3.23
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.23
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate?
The IUPAC name of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate (CID 57061947) is methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate.
What is the SMILES notation for methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate?
The canonical SMILES for methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate is CCCCC(=O)/N=C(\SC)N(Cc1cnc(Cl)s1)[N+](=O)[O-].
What is the InChIKey of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate?
The InChIKey is UGIVPLHHODITAK-KAMYIIQDSA-N. The full InChI is InChI=1S/C11H15ClN4O3S2/c1-3-4-5-9(17)14-11(20-2)15(16(18)19)7-8-6-13-10(12)21-8/h6H,3-5,7H2,1-2H3/b14-11-.
What are the key properties of methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate?
methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate has a molecular weight of 350.85 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate is sourced from PubChem (CID 57061947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).