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

C17H15N5OS2 — CID 135951014

IUPACN-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
SMILESCc1cc[n+](-c2[nH]c(=O)sc2/C=N\N/C([S-])=N/c2ccccc2)cc1
InChIInChI=1S/C17H15N5OS2/c1-12-7-9-22(10-8-12)15-14(25-17(23)20-15)11-18-21-16(24)19-13-5-3-2-4-6-13/h2-11H,1H3,(H2-,18,19,20,21,23,24)
InChIKeyUJFZFQBBZUDIIV-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.18
Rot. Bonds4

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

N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate (PubChem CID 135951014) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate.

Molecular Properties

Compound NameN-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
PubChem CID135951014
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC NameN-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
SMILESCc1cc[n+](-c2[nH]c(=O)sc2/C=N\N/C([S-])=N/c2ccccc2)cc1
InChIInChI=1S/C17H15N5OS2/c1-12-7-9-22(10-8-12)15-14(25-17(23)20-15)11-18-21-16(24)19-13-5-3-2-4-6-13/h2-11H,1H3,(H2-,18,19,20,21,23,24)
InChIKeyUJFZFQBBZUDIIV-UHFFFAOYSA-N
XLogP2.18
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.18
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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Related Compounds

1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea
CID 3820221
N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide
CID 135904230
[(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea
CID 135650399
N-[(E)-[4-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-2-hydroxybenzamide
CID 135635695
N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 135858390
(NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate
CID 135650318
N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
CID 135537267
bis(N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N'-phenylcarbamimidothioate);platinum(2+)
CID 135506976
(NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate
CID 135550894
nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane
CID 71465777
6-hydroxy-5-(C-methyl-N-phenylcarbonimidoyl)-1,3-thiazine-2,4-dione
CID 136828202
N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide
CID 4636500

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate?
The IUPAC name of N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate (CID 135951014) is N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate.
What is the SMILES notation for N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate?
The canonical SMILES for N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate is Cc1cc[n+](-c2[nH]c(=O)sc2/C=N\N/C([S-])=N/c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate?
The InChIKey is UJFZFQBBZUDIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c1-12-7-9-22(10-8-12)15-14(25-17(23)20-15)11-18-21-16(24)19-13-5-3-2-4-6-13/h2-11H,1H3,(H2-,18,19,20,21,23,24).
What are the key properties of N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate?
N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate has a molecular weight of 369.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate is sourced from PubChem (CID 135951014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).