S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate

C10H11Cl2NOS — CID 154155907

IUPACS-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate
SMILESCCSC(=O)N(CCl)c1cccc(Cl)c1
InChIInChI=1S/C10H11Cl2NOS/c1-2-15-10(14)13(7-11)9-5-3-4-8(12)6-9/h3-6H,2,7H2,1H3
InChIKeyIYOGQOMKGOHCRF-UHFFFAOYSA-N
MW264.18 g/mol
LogP4.22
Rot. Bonds3

About S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate

S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate (PubChem CID 154155907) has the molecular formula C10H11Cl2NOS and a molecular weight of 264.18 g/mol. Its IUPAC name is S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate.

Molecular Properties

Compound NameS-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate
PubChem CID154155907
Molecular FormulaC10H11Cl2NOS
Molecular Weight264.18 g/mol
Exact Mass262.99
IUPAC NameS-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate
SMILESCCSC(=O)N(CCl)c1cccc(Cl)c1
InChIInChI=1S/C10H11Cl2NOS/c1-2-15-10(14)13(7-11)9-5-3-4-8(12)6-9/h3-6H,2,7H2,1H3
InChIKeyIYOGQOMKGOHCRF-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(chloromethyl)-N-(3-chlorophenyl)carbamoyl chloride
CID 21314741
chloromethyl-(3-chlorophenyl)carbamothioic S-acid
CID 163836176
N-(3-chlorophenyl)-N-propylacetamide
CID 174491562
N-butyl-N-(3-chlorophenyl)-2-methylpropanamide
CID 18736118
2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
CID 66476459
N-(3-bromo-2-oxopropyl)-N-(3-chlorophenyl)acetamide
CID 104700865
4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid
CID 70519545
propyl N-(3-chlorophenyl)-N-methylcarbamate
CID 174449903
N-butyl-N-(3-chlorophenyl)-2,3-dimethylbutanamide
CID 71106740
2-chloro-N-(3-chlorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 39384213
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
N-(3-chlorophenyl)-N-hydroxyacetamide
CID 13158205

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate?
The IUPAC name of S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate (CID 154155907) is S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate.
What is the SMILES notation for S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate?
The canonical SMILES for S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate is CCSC(=O)N(CCl)c1cccc(Cl)c1.
What is the InChIKey of S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate?
The InChIKey is IYOGQOMKGOHCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NOS/c1-2-15-10(14)13(7-11)9-5-3-4-8(12)6-9/h3-6H,2,7H2,1H3.
What are the key properties of S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate?
S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate has a molecular weight of 264.18 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate is sourced from PubChem (CID 154155907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).