(2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide

C8H11ClIN3S — CID 134100118

IUPAC(2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide
SMILESI.N/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C8H10ClN3S.HI/c9-7-4-2-1-3-6(7)5-13-8(10)12-11;/h1-4H,5,11H2,(H2,10,12);1H
InChIKeyLQFZXROOIHBIIG-UHFFFAOYSA-N
MW343.62 g/mol
LogP2.38
Rot. Bonds2

About (2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide

(2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide (PubChem CID 134100118) has the molecular formula C8H11ClIN3S and a molecular weight of 343.62 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide
PubChem CID134100118
Molecular FormulaC8H11ClIN3S
Molecular Weight343.62 g/mol
Exact Mass342.94
IUPAC Name(2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide
SMILESI.N/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C8H10ClN3S.HI/c9-7-4-2-1-3-6(7)5-13-8(10)12-11;/h1-4H,5,11H2,(H2,10,12);1H
InChIKeyLQFZXROOIHBIIG-UHFFFAOYSA-N
XLogP2.38
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.62
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide?
The IUPAC name of (2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide (CID 134100118) is (2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide.
What is the SMILES notation for (2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide?
The canonical SMILES for (2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide is I.N/N=C(\N)SCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide?
The InChIKey is LQFZXROOIHBIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S.HI/c9-7-4-2-1-3-6(7)5-13-8(10)12-11;/h1-4H,5,11H2,(H2,10,12);1H.
What are the key properties of (2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide?
(2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide has a molecular weight of 343.62 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N'-aminocarbamimidothioate;hydroiodide is sourced from PubChem (CID 134100118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).