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

C18H17N5OS2 — CID 135521511

IUPACN-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
SMILESCc1cc(C)c[n+](-c2[nH]c(=O)sc2/C=N/N/C([S-])=N/c2ccccc2)c1
InChIInChI=1S/C18H17N5OS2/c1-12-8-13(2)11-23(10-12)16-15(26-18(24)21-16)9-19-22-17(25)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2-,19,20,21,22,24,25)
InChIKeyCDYLYEWVJPCVFY-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.49
Rot. Bonds4

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

N-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate (PubChem CID 135521511) has the molecular formula C18H17N5OS2 and a molecular weight of 383.50 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]-N'-phenylcarbamimidothioate.

Molecular Properties

Compound NameN-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
PubChem CID135521511
Molecular FormulaC18H17N5OS2
Molecular Weight383.50 g/mol
Exact Mass383.09
IUPAC NameN-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
SMILESCc1cc(C)c[n+](-c2[nH]c(=O)sc2/C=N/N/C([S-])=N/c2ccccc2)c1
InChIInChI=1S/C18H17N5OS2/c1-12-8-13(2)11-23(10-12)16-15(26-18(24)21-16)9-19-22-17(25)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2-,19,20,21,22,24,25)
InChIKeyCDYLYEWVJPCVFY-UHFFFAOYSA-N
XLogP2.49
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.49
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]-N'-phenylcarbamimidothioate?
The IUPAC name of N-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate (CID 135521511) is N-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate.
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]-N'-phenylcarbamimidothioate?
The canonical SMILES for N-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate is Cc1cc(C)c[n+](-c2[nH]c(=O)sc2/C=N/N/C([S-])=N/c2ccccc2)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]-N'-phenylcarbamimidothioate?
The InChIKey is CDYLYEWVJPCVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS2/c1-12-8-13(2)11-23(10-12)16-15(26-18(24)21-16)9-19-22-17(25)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2-,19,20,21,22,24,25).
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]-N'-phenylcarbamimidothioate?
N-[(E)-[4-(3,5-dimethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate has a molecular weight of 383.50 g/mol, XLogP of 2.49, 4 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]-N'-phenylcarbamimidothioate is sourced from PubChem (CID 135521511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).