[(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea

C10H10N5OS2+ — CID 135650399

IUPAC[(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1sc(=O)[nH]c1-[n+]1ccccc1
InChIInChI=1S/C10H9N5OS2/c11-9(17)14-12-6-7-8(13-10(16)18-7)15-4-2-1-3-5-15/h1-6H,(H3-,11,12,13,14,16,17)/p+1
InChIKeyZYILVJHAEQEOHH-UHFFFAOYSA-O
MW280.36 g/mol
LogP-0.12
Rot. Bonds3

About [(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea

[(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea (PubChem CID 135650399) has the molecular formula C10H10N5OS2+ and a molecular weight of 280.36 g/mol. Its IUPAC name is [(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea
PubChem CID135650399
Molecular FormulaC10H10N5OS2+
Molecular Weight280.36 g/mol
Exact Mass280.03
IUPAC Name[(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1sc(=O)[nH]c1-[n+]1ccccc1
InChIInChI=1S/C10H9N5OS2/c11-9(17)14-12-6-7-8(13-10(16)18-7)15-4-2-1-3-5-15/h1-6H,(H3-,11,12,13,14,16,17)/p+1
InChIKeyZYILVJHAEQEOHH-UHFFFAOYSA-O
XLogP-0.12
TPSA87.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
CID 135951014
N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide
CID 135904230
N-[(E)-(4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 135858390
N'-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate
CID 135447883
(E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea
CID 135606383
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea
CID 135455411
[(E)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 5363938
[(Z)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 5396200
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
CID 957187

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea (CID 135650399) is [(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1sc(=O)[nH]c1-[n+]1ccccc1.
What is the InChIKey of [(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea?
The InChIKey is ZYILVJHAEQEOHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9N5OS2/c11-9(17)14-12-6-7-8(13-10(16)18-7)15-4-2-1-3-5-15/h1-6H,(H3-,11,12,13,14,16,17)/p+1.
What are the key properties of [(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea?
[(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea has a molecular weight of 280.36 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 135650399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).