(2-chlorophenyl)methyl N'-methylcarbamimidothioate

C9H11ClN2S — CID 8776307

IUPAC(2-chlorophenyl)methyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C9H11ClN2S/c1-12-9(11)13-6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3,(H2,11,12)
InChIKeyXOYNORMOVLYRMT-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.52
Rot. Bonds2

About (2-chlorophenyl)methyl N'-methylcarbamimidothioate

(2-chlorophenyl)methyl N'-methylcarbamimidothioate (PubChem CID 8776307) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N'-methylcarbamimidothioate
PubChem CID8776307
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name(2-chlorophenyl)methyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C9H11ClN2S/c1-12-9(11)13-6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3,(H2,11,12)
InChIKeyXOYNORMOVLYRMT-UHFFFAOYSA-N
XLogP2.52
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.52
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'-methylcarbamimidothioate?
The IUPAC name of (2-chlorophenyl)methyl N'-methylcarbamimidothioate (CID 8776307) is (2-chlorophenyl)methyl N'-methylcarbamimidothioate.
What is the SMILES notation for (2-chlorophenyl)methyl N'-methylcarbamimidothioate?
The canonical SMILES for (2-chlorophenyl)methyl N'-methylcarbamimidothioate is C/N=C(\N)SCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N'-methylcarbamimidothioate?
The InChIKey is XOYNORMOVLYRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-12-9(11)13-6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3,(H2,11,12).
What are the key properties of (2-chlorophenyl)methyl N'-methylcarbamimidothioate?
(2-chlorophenyl)methyl N'-methylcarbamimidothioate has a molecular weight of 214.72 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N'-methylcarbamimidothioate is sourced from PubChem (CID 8776307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).