N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate

C12H13N5O2S — CID 135447883

IUPACN'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate
SMILESCCc1ccc[n+](-c2[nH]c(=O)sc2C=NN=C(N)[O-])c1
InChIInChI=1S/C12H13N5O2S/c1-2-8-4-3-5-17(7-8)10-9(20-12(19)15-10)6-14-16-11(13)18/h3-7H,2H2,1H3,(H3-,13,14,15,16,18,19)
InChIKeyWPPACRFFHUZNNA-UHFFFAOYSA-N
MW291.34 g/mol
LogP-0.72
Rot. Bonds4

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

N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate (PubChem CID 135447883) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate.

Molecular Properties

Compound NameN'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate
PubChem CID135447883
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameN'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate
SMILESCCc1ccc[n+](-c2[nH]c(=O)sc2C=NN=C(N)[O-])c1
InChIInChI=1S/C12H13N5O2S/c1-2-8-4-3-5-17(7-8)10-9(20-12(19)15-10)6-14-16-11(13)18/h3-7H,2H2,1H3,(H3-,13,14,15,16,18,19)
InChIKeyWPPACRFFHUZNNA-UHFFFAOYSA-N
XLogP-0.72
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 5-0.72
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'}

Analyze N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NE,1Z)-3-carbazol-9-yl-N-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate
CID 135650337
N-[[4-(3-benzylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]benzenecarbohydrazonate
CID 135537267
(NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate
CID 135550894
N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate
CID 135928291
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
(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
4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate
CID 792704
1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea
CID 3820221
N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 135858390
3-ethyl-5-(3-ethylpyridin-1-ium-1-yl)-1-hydroxypyridin-1-ium
CID 90886824
2-[(E)-(4-ethylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880634

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate?
The IUPAC name of N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate (CID 135447883) is N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate.
What is the SMILES notation for N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate?
The canonical SMILES for N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate is CCc1ccc[n+](-c2[nH]c(=O)sc2C=NN=C(N)[O-])c1.
What is the InChIKey of N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate?
The InChIKey is WPPACRFFHUZNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-2-8-4-3-5-17(7-8)10-9(20-12(19)15-10)6-14-16-11(13)18/h3-7H,2H2,1H3,(H3-,13,14,15,16,18,19).
What are the key properties of N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate?
N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate has a molecular weight of 291.34 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate is sourced from PubChem (CID 135447883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).