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

C16H14N5OS2+ — CID 3820221

IUPAC1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea
SMILESO=c1[nH]c(-[n+]2ccccc2)c(C=NNC(=S)Nc2ccccc2)s1
InChIInChI=1S/C16H13N5OS2/c22-16-19-14(21-9-5-2-6-10-21)13(24-16)11-17-20-15(23)18-12-7-3-1-4-8-12/h1-11H,(H2-,17,18,19,20,22,23)/p+1
InChIKeyWMOKSXMMLSWEIA-UHFFFAOYSA-O
MW356.46 g/mol
LogP2.03
Rot. Bonds4

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

1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea (PubChem CID 3820221) has the molecular formula C16H14N5OS2+ and a molecular weight of 356.46 g/mol. Its IUPAC name is 1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea
PubChem CID3820221
Molecular FormulaC16H14N5OS2+
Molecular Weight356.46 g/mol
Exact Mass356.06
IUPAC Name1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea
SMILESO=c1[nH]c(-[n+]2ccccc2)c(C=NNC(=S)Nc2ccccc2)s1
InChIInChI=1S/C16H13N5OS2/c22-16-19-14(21-9-5-2-6-10-21)13(24-16)11-17-20-15(23)18-12-7-3-1-4-8-12/h1-11H,(H2-,17,18,19,20,22,23)/p+1
InChIKeyWMOKSXMMLSWEIA-UHFFFAOYSA-O
XLogP2.03
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.03
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

[(E)-(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]thiourea
CID 135650399
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
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
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
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
1-phenyl-3-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiourea
CID 46217219
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 136786868
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430

Frequently Asked Questions

What is the IUPAC name of 1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea (CID 3820221) is 1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea is O=c1[nH]c(-[n+]2ccccc2)c(C=NNC(=S)Nc2ccccc2)s1.
What is the InChIKey of 1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is WMOKSXMMLSWEIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13N5OS2/c22-16-19-14(21-9-5-2-6-10-21)13(24-16)11-17-20-15(23)18-12-7-3-1-4-8-12/h1-11H,(H2-,17,18,19,20,22,23)/p+1.
What are the key properties of 1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea?
1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 356.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-oxo-4-pyridin-1-ium-1-yl-3H-1,3-thiazol-5-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 3820221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).