S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate

C10H11Cl2NOS — CID 12769193

IUPACS-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)SCc1cc(Cl)ccc1Cl
InChIInChI=1S/C10H11Cl2NOS/c1-13(2)10(14)15-6-7-5-8(11)3-4-9(7)12/h3-5H,6H2,1-2H3
InChIKeyDINBPBSIEUAMAG-UHFFFAOYSA-N
MW264.18 g/mol
LogP3.91
Rot. Bonds2

About S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate

S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate (PubChem CID 12769193) has the molecular formula C10H11Cl2NOS and a molecular weight of 264.18 g/mol. Its IUPAC name is S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate
PubChem CID12769193
Molecular FormulaC10H11Cl2NOS
Molecular Weight264.18 g/mol
Exact Mass262.99
IUPAC NameS-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)SCc1cc(Cl)ccc1Cl
InChIInChI=1S/C10H11Cl2NOS/c1-13(2)10(14)15-6-7-5-8(11)3-4-9(7)12/h3-5H,6H2,1-2H3
InChIKeyDINBPBSIEUAMAG-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiobencarb
CID 34192
Orbencarb
CID 36867
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CID 75380072
S-(4-Chlorobenzyl)-N,N-dimethylthiocarbamate
CID 186173
Carbamothioic acid, ethenylethyl-,S-((2-chlorophenyl)methyl) ester
CID 190492
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N,N-dimethylacetamide
CID 4285696
S-[(4-chlorophenyl)methyl] N-methylcarbamothioate
CID 235034
S-[(2-Chlorophenyl)methyl] dipropylcarbamothioate
CID 12893307
S-[(2,6-dichlorophenyl)methyl] N,N-dimethylcarbamothioate
CID 19418232
S-[(3-chlorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate
CID 20249651
S-[(4-chlorophenyl)methyl] N-methyl-N-prop-2-enylcarbamothioate
CID 21430038

Frequently Asked Questions

What is the IUPAC name of S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate (CID 12769193) is S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate is CN(C)C(=O)SCc1cc(Cl)ccc1Cl.
What is the InChIKey of S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate?
The InChIKey is DINBPBSIEUAMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NOS/c1-13(2)10(14)15-6-7-5-8(11)3-4-9(7)12/h3-5H,6H2,1-2H3.
What are the key properties of S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate?
S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate has a molecular weight of 264.18 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,5-dichlorophenyl)methyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 12769193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).