S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate

C10H13N3OS — CID 19871285

IUPACS-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate
SMILESC/C(=N\C(=O)Sc1cccnc1)N(C)C
InChIInChI=1S/C10H13N3OS/c1-8(13(2)3)12-10(14)15-9-5-4-6-11-7-9/h4-7H,1-3H3/b12-8+
InChIKeyFKSKIVAXIJDTGK-XYOKQWHBSA-N
MW223.30 g/mol
LogP2.27
Rot. Bonds1

About S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate

S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate (PubChem CID 19871285) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate.

Molecular Properties

Compound NameS-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate
PubChem CID19871285
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC NameS-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate
SMILESC/C(=N\C(=O)Sc1cccnc1)N(C)C
InChIInChI=1S/C10H13N3OS/c1-8(13(2)3)12-10(14)15-9-5-4-6-11-7-9/h4-7H,1-3H3/b12-8+
InChIKeyFKSKIVAXIJDTGK-XYOKQWHBSA-N
XLogP2.27
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-pyridin-3-yl propanethioate
CID 56621142
pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride
CID 158425957
acetic acid;3-(2-methylpropylsulfanyl)pyridine
CID 174761350
N,N-dimethylpyridine-3-carboxamide;hydrogen peroxide
CID 174921681
N-methyl-N-pyridin-3-ylcarbamoyl chloride
CID 115194564
N,N-dimethylpyridine-3-carboxamide;ethane
CID 142562125
2-hydroxy-N,N-dimethyl-2-pyridin-3-ylacetamide
CID 83529938
N-methyl-2,2-bis(phenylsulfanyl)-N-(1-pyridin-3-ylethenyl)acetamide
CID 10453151
[phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid
CID 15170606
1,1-bis(methylsulfanyl)-N-pyridin-3-ylsulfanylmethanimine
CID 169235462
2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate
CID 138373803
(2R)-N-methyl-2-methylsulfanyl-N-pyridin-3-ylpropanamide
CID 124505183

Frequently Asked Questions

What is the IUPAC name of S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate?
The IUPAC name of S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate (CID 19871285) is S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate.
What is the SMILES notation for S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate?
The canonical SMILES for S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate is C/C(=N\C(=O)Sc1cccnc1)N(C)C.
What is the InChIKey of S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate?
The InChIKey is FKSKIVAXIJDTGK-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-8(13(2)3)12-10(14)15-9-5-4-6-11-7-9/h4-7H,1-3H3/b12-8+.
What are the key properties of S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate?
S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate has a molecular weight of 223.30 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate is sourced from PubChem (CID 19871285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).