S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride

C14H15ClN4O2S — CID 135727024

IUPACS-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride
SMILESC[n+]1cccc(O)c1/C=N/NC(=O)SNc1ccccc1.[Cl-]
InChIInChI=1S/C14H14N4O2S.ClH/c1-18-9-5-8-13(19)12(18)10-15-16-14(20)21-17-11-6-3-2-4-7-11;/h2-10,17,19H,1H3;1H
InChIKeyLFTHKJKWMIZBOK-UHFFFAOYSA-N
MW338.82 g/mol
LogP-0.98
Rot. Bonds4

About S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride

S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride (PubChem CID 135727024) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride.

Molecular Properties

Compound NameS-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride
PubChem CID135727024
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC NameS-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride
SMILESC[n+]1cccc(O)c1/C=N/NC(=O)SNc1ccccc1.[Cl-]
InChIInChI=1S/C14H14N4O2S.ClH/c1-18-9-5-8-13(19)12(18)10-15-16-14(20)21-17-11-6-3-2-4-7-11;/h2-10,17,19H,1H3;1H
InChIKeyLFTHKJKWMIZBOK-UHFFFAOYSA-N
XLogP-0.98
TPSA77.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
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

1-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]-3-phenylurea chloride
CID 19692550
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
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-phenylurea
CID 135490420
1-[(4-methylsulfanylphenyl)methylideneamino]-3-phenylurea
CID 807471
2-anilino-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]acetamide
CID 136736930
S-(dimethylamino) N-[(E)-(5-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate
CID 135726998
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
methyl N-[(Z)-(4-anilinophenyl)methylideneamino]carbamate
CID 7601967
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea
CID 6450773

Frequently Asked Questions

What is the IUPAC name of S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride?
The IUPAC name of S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride (CID 135727024) is S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride.
What is the SMILES notation for S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride?
The canonical SMILES for S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride is C[n+]1cccc(O)c1/C=N/NC(=O)SNc1ccccc1.[Cl-].
What is the InChIKey of S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride?
The InChIKey is LFTHKJKWMIZBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S.ClH/c1-18-9-5-8-13(19)12(18)10-15-16-14(20)21-17-11-6-3-2-4-7-11;/h2-10,17,19H,1H3;1H.
What are the key properties of S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride?
S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride has a molecular weight of 338.82 g/mol, XLogP of -0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-anilino N-[(E)-(3-hydroxy-1-methylpyridin-1-ium-2-yl)methylideneamino]carbamothioate chloride is sourced from PubChem (CID 135727024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).