(2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate

C11H13ClN2S — CID 8776256

IUPAC(2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C11H13ClN2S/c1-2-7-14-11(13)15-8-9-5-3-4-6-10(9)12/h2-6H,1,7-8H2,(H2,13,14)
InChIKeyKNXVYVGWXVSXNK-UHFFFAOYSA-N
MW240.76 g/mol
LogP3.07
Rot. Bonds4

About (2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate

(2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate (PubChem CID 8776256) has the molecular formula C11H13ClN2S and a molecular weight of 240.76 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate
PubChem CID8776256
Molecular FormulaC11H13ClN2S
Molecular Weight240.76 g/mol
Exact Mass240.05
IUPAC Name(2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C11H13ClN2S/c1-2-7-14-11(13)15-8-9-5-3-4-6-10(9)12/h2-6H,1,7-8H2,(H2,13,14)
InChIKeyKNXVYVGWXVSXNK-UHFFFAOYSA-N
XLogP3.07
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 53.07
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate?
The IUPAC name of (2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate (CID 8776256) is (2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate.
What is the SMILES notation for (2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate?
The canonical SMILES for (2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate is C=CC/N=C(\N)SCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate?
The InChIKey is KNXVYVGWXVSXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S/c1-2-7-14-11(13)15-8-9-5-3-4-6-10(9)12/h2-6H,1,7-8H2,(H2,13,14).
What are the key properties of (2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate?
(2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate has a molecular weight of 240.76 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 8776256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).