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

C13H15N5OS2 — CID 135928291

IUPACN'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate
SMILESCC(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N\N=C(\N)[S-])cc1
InChIInChI=1S/C13H15N5OS2/c1-8(2)9-3-5-18(6-4-9)11-10(21-13(19)16-11)7-15-17-12(14)20/h3-8H,1-2H3,(H3-,14,15,16,17,19,20)
InChIKeyAXTGXTTUJJFSFZ-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.03
Rot. Bonds4

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

N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate (PubChem CID 135928291) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound NameN'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate
PubChem CID135928291
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC NameN'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate
SMILESCC(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N\N=C(\N)[S-])cc1
InChIInChI=1S/C13H15N5OS2/c1-8(2)9-3-5-18(6-4-9)11-10(21-13(19)16-11)7-15-17-12(14)20/h3-8H,1-2H3,(H3-,14,15,16,17,19,20)
InChIKeyAXTGXTTUJJFSFZ-UHFFFAOYSA-N
XLogP1.03
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.03
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

N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
CID 135951014
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
4-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 1240043
1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride
CID 139267628
5-[(3,4-dichlorophenyl)iminomethyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 137068982
1,4-di(propan-2-yl)benzene;phosphoric acid
CID 174794178
N'-[(Z)-[4-[(Z)-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]methyl]phenyl]methylideneamino]carbamimidothioate;bis(bromopalladium(1+));bis(triphenylphosphane)
CID 71500252
1-(5-methylthiophen-2-yl)-N-(4-propan-2-ylphenyl)methanimine
CID 2357426
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
1-[(4-propan-2-ylphenyl)methylideneamino]tetrazol-5-amine
CID 936720
ethane;(E)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 142207666
1-N',2-N'-bis[(Z)-(4-methylphenyl)methylideneamino]ethanediimidamide
CID 171376890

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate?
The IUPAC name of N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate (CID 135928291) is N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate.
What is the SMILES notation for N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate?
The canonical SMILES for N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate is CC(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N\N=C(\N)[S-])cc1.
What is the InChIKey of N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate?
The InChIKey is AXTGXTTUJJFSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS2/c1-8(2)9-3-5-18(6-4-9)11-10(21-13(19)16-11)7-15-17-12(14)20/h3-8H,1-2H3,(H3-,14,15,16,17,19,20).
What are the key properties of N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate?
N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate has a molecular weight of 321.43 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[2-oxo-4-(4-propan-2-ylpyridin-1-ium-1-yl)-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 135928291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).