N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate

C12H13N5OS2 — CID 135439718

IUPACN'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate
SMILESCc1cc(C)c[n+](-c2[nH]c(=O)sc2/C=N/N=C(\N)[S-])c1
InChIInChI=1S/C12H13N5OS2/c1-7-3-8(2)6-17(5-7)10-9(20-12(18)15-10)4-14-16-11(13)19/h3-6H,1-2H3,(H3-,13,14,15,16,18,19)
InChIKeyPWPSDEPXHIBYJL-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.53
Rot. Bonds3

About N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate

N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate (PubChem CID 135439718) has the molecular formula C12H13N5OS2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound NameN'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate
PubChem CID135439718
Molecular FormulaC12H13N5OS2
Molecular Weight307.40 g/mol
Exact Mass307.06
IUPAC NameN'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate
SMILESCc1cc(C)c[n+](-c2[nH]c(=O)sc2/C=N/N=C(\N)[S-])c1
InChIInChI=1S/C12H13N5OS2/c1-7-3-8(2)6-17(5-7)10-9(20-12(18)15-10)4-14-16-11(13)19/h3-6H,1-2H3,(H3-,13,14,15,16,18,19)
InChIKeyPWPSDEPXHIBYJL-UHFFFAOYSA-N
XLogP0.53
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate?
The IUPAC name of N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate (CID 135439718) is N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate.
What is the SMILES notation for N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate?
The canonical SMILES for N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate is Cc1cc(C)c[n+](-c2[nH]c(=O)sc2/C=N/N=C(\N)[S-])c1.
What is the InChIKey of N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate?
The InChIKey is PWPSDEPXHIBYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS2/c1-7-3-8(2)6-17(5-7)10-9(20-12(18)15-10)4-14-16-11(13)19/h3-6H,1-2H3,(H3-,13,14,15,16,18,19).
What are the key properties of N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate?
N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate has a molecular weight of 307.40 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 135439718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).