S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate

C10H15N4O2S+ — CID 135726998

IUPACS-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate
SMILESCN(C)SC(=O)N/N=C/c1ccc(O)c[n+]1C
InChIInChI=1S/C10H14N4O2S/c1-13(2)17-10(16)12-11-6-8-4-5-9(15)7-14(8)3/h4-7,15H,1-3H3/p+1
InChIKeyPALLUJFUZUQKIG-UHFFFAOYSA-O
MW255.32 g/mol
LogP0.47
Rot. Bonds3

About S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate

S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate (PubChem CID 135726998) has the molecular formula C10H15N4O2S+ and a molecular weight of 255.32 g/mol. Its IUPAC name is S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate.

Molecular Properties

Compound NameS-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate
PubChem CID135726998
Molecular FormulaC10H15N4O2S+
Molecular Weight255.32 g/mol
Exact Mass255.09
IUPAC NameS-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate
SMILESCN(C)SC(=O)N/N=C/c1ccc(O)c[n+]1C
InChIInChI=1S/C10H14N4O2S/c1-13(2)17-10(16)12-11-6-8-4-5-9(15)7-14(8)3/h4-7,15H,1-3H3/p+1
InChIKeyPALLUJFUZUQKIG-UHFFFAOYSA-O
XLogP0.47
TPSA68.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]urea
CID 135727000
1-[(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]-3-phenylurea
CID 135981633
[(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide
CID 71396567
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899
S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride
CID 135727024
N,N'-bis[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide
CID 136704221
1-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135408538
N-[(E)-(4-ethylphenyl)methylideneamino]-4-hydroxybenzamide
CID 6906079
6-[(E)-(carbamoylhydrazinylidene)methyl]-5-hydroxy-N,N,1-trimethylpyridin-1-ium-3-carboxamide
CID 135727015
N-[(4-hydroxyphenyl)methylideneamino]pentanamide
CID 4590132
4-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 789070
N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]-4-hydroxybenzamide
CID 50855653

Frequently Asked Questions

What is the IUPAC name of S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate?
The IUPAC name of S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate (CID 135726998) is S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate.
What is the SMILES notation for S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate?
The canonical SMILES for S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate is CN(C)SC(=O)N/N=C/c1ccc(O)c[n+]1C.
What is the InChIKey of S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate?
The InChIKey is PALLUJFUZUQKIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N4O2S/c1-13(2)17-10(16)12-11-6-8-4-5-9(15)7-14(8)3/h4-7,15H,1-3H3/p+1.
What are the key properties of S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate?
S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate has a molecular weight of 255.32 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate is sourced from PubChem (CID 135726998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).