(3,5-dichloro-4-pyridinyl) carbamimidothioate

C6H5Cl2N3S — CID 134105111

IUPAC(3,5-dichloro-4-pyridinyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(Cl)cncc1Cl
InChIInChI=1S/C6H5Cl2N3S/c7-3-1-11-2-4(8)5(3)12-6(9)10/h1-2H,(H3,9,10)
InChIKeyROBWHDUJBSSQLV-UHFFFAOYSA-N
MW222.10 g/mol
LogP2.37
Rot. Bonds1

About (3,5-dichloro-4-pyridinyl) carbamimidothioate

(3,5-dichloro-4-pyridinyl) carbamimidothioate (PubChem CID 134105111) has the molecular formula C6H5Cl2N3S and a molecular weight of 222.10 g/mol. Its IUPAC name is (3,5-dichloro-4-pyridinyl) carbamimidothioate.

Molecular Properties

Compound Name(3,5-dichloro-4-pyridinyl) carbamimidothioate
PubChem CID134105111
Molecular FormulaC6H5Cl2N3S
Molecular Weight222.10 g/mol
Exact Mass220.96
IUPAC Name(3,5-dichloro-4-pyridinyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(Cl)cncc1Cl
InChIInChI=1S/C6H5Cl2N3S/c7-3-1-11-2-4(8)5(3)12-6(9)10/h1-2H,(H3,9,10)
InChIKeyROBWHDUJBSSQLV-UHFFFAOYSA-N
XLogP2.37
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.10
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
CID 68874096
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
(3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate
CID 45093245
(3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
CID 67542569
chloro carbamimidothioate
CID 18343918
[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate
CID 95914094
(4-methylphenyl) carbamimidothioate;hydrochloride
CID 167442713
2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
(5-cyano-2-pyridinyl) carbamimidothioate;hydrochloride
CID 131868951
(3,4-dihydroxyphenyl) carbamimidothioate
CID 5268842
(2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate
CID 1423393
S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate
CID 174206640

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-pyridinyl) carbamimidothioate?
The IUPAC name of (3,5-dichloro-4-pyridinyl) carbamimidothioate (CID 134105111) is (3,5-dichloro-4-pyridinyl) carbamimidothioate.
What is the SMILES notation for (3,5-dichloro-4-pyridinyl) carbamimidothioate?
The canonical SMILES for (3,5-dichloro-4-pyridinyl) carbamimidothioate is [H]/N=C(\N)Sc1c(Cl)cncc1Cl.
What is the InChIKey of (3,5-dichloro-4-pyridinyl) carbamimidothioate?
The InChIKey is ROBWHDUJBSSQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N3S/c7-3-1-11-2-4(8)5(3)12-6(9)10/h1-2H,(H3,9,10).
What are the key properties of (3,5-dichloro-4-pyridinyl) carbamimidothioate?
(3,5-dichloro-4-pyridinyl) carbamimidothioate has a molecular weight of 222.10 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-pyridinyl) carbamimidothioate is sourced from PubChem (CID 134105111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).