(2-chlorophenyl)methyl N'-ethylcarbamimidothioate

C10H13ClN2S — CID 8774916

IUPAC(2-chlorophenyl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C10H13ClN2S/c1-2-13-10(12)14-7-8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3,(H2,12,13)
InChIKeyXLELOLNUXHIJFE-UHFFFAOYSA-N
MW228.75 g/mol
LogP2.91
Rot. Bonds3

About (2-chlorophenyl)methyl N'-ethylcarbamimidothioate

(2-chlorophenyl)methyl N'-ethylcarbamimidothioate (PubChem CID 8774916) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N'-ethylcarbamimidothioate
PubChem CID8774916
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name(2-chlorophenyl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C10H13ClN2S/c1-2-13-10(12)14-7-8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3,(H2,12,13)
InChIKeyXLELOLNUXHIJFE-UHFFFAOYSA-N
XLogP2.91
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N'-ethylcarbamimidothioate?
The IUPAC name of (2-chlorophenyl)methyl N'-ethylcarbamimidothioate (CID 8774916) is (2-chlorophenyl)methyl N'-ethylcarbamimidothioate.
What is the SMILES notation for (2-chlorophenyl)methyl N'-ethylcarbamimidothioate?
The canonical SMILES for (2-chlorophenyl)methyl N'-ethylcarbamimidothioate is CC/N=C(\N)SCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N'-ethylcarbamimidothioate?
The InChIKey is XLELOLNUXHIJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c1-2-13-10(12)14-7-8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3,(H2,12,13).
What are the key properties of (2-chlorophenyl)methyl N'-ethylcarbamimidothioate?
(2-chlorophenyl)methyl N'-ethylcarbamimidothioate has a molecular weight of 228.75 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N'-ethylcarbamimidothioate is sourced from PubChem (CID 8774916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).