(4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate

C10H13ClN2S — CID 3761458

IUPAC(4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2S/c1-12-10(13-2)14-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyZXGKRVSGYFGNHR-UHFFFAOYSA-N
MW228.75 g/mol
LogP2.78
Rot. Bonds2

About (4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate

(4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate (PubChem CID 3761458) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate
PubChem CID3761458
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name(4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2S/c1-12-10(13-2)14-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyZXGKRVSGYFGNHR-UHFFFAOYSA-N
XLogP2.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 52.78
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 (4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of (4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate (CID 3761458) is (4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for (4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for (4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is ZXGKRVSGYFGNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c1-12-10(13-2)14-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,13).
What are the key properties of (4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate?
(4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 228.75 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 3761458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).