S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate

C17H16ClNO2S — CID 18786415

IUPACS-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(-c2ccc(C(=O)CCl)cc2)cc1
InChIInChI=1S/C17H16ClNO2S/c1-19(2)17(21)22-15-9-7-13(8-10-15)12-3-5-14(6-4-12)16(20)11-18/h3-10H,11H2,1-2H3
InChIKeyKSRYBRJUAQUPIA-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.55
Rot. Bonds4

About S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate

S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 18786415) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID18786415
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC NameS-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(-c2ccc(C(=O)CCl)cc2)cc1
InChIInChI=1S/C17H16ClNO2S/c1-19(2)17(21)22-15-9-7-13(8-10-15)12-3-5-14(6-4-12)16(20)11-18/h3-10H,11H2,1-2H3
InChIKeyKSRYBRJUAQUPIA-UHFFFAOYSA-N
XLogP4.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate
CID 14211171
S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate
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N,N-dimethyl-4-oxo-4-(4-phenylphenyl)butanamide
CID 154274689
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
2-(dimethylamino)-1-(4-phenylphenyl)ethanone
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propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate
CID 82165596
N-butyl-2-[4-(2-chloroacetyl)phenyl]sulfanylacetamide
CID 82165584
2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone
CID 94780649
2-(dimethylamino)-1-(4-phenylphenyl)ethanone;hydrochloride
CID 117066734
CID 162409088
CID 162409088
triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium
CID 90476113
2-chloro-1-[4-[[4-(2-chloroacetyl)phenyl]methoxymethyl]phenyl]ethanone
CID 58209553

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate (CID 18786415) is S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(-c2ccc(C(=O)CCl)cc2)cc1.
What is the InChIKey of S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is KSRYBRJUAQUPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c1-19(2)17(21)22-15-9-7-13(8-10-15)12-3-5-14(6-4-12)16(20)11-18/h3-10H,11H2,1-2H3.
What are the key properties of S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate?
S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 333.84 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 18786415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).