O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate

C17H17NO2S — CID 12851395

IUPACO-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate
SMILESCC(=O)c1ccc(-c2ccc(OC(=S)N(C)C)cc2)cc1
InChIInChI=1S/C17H17NO2S/c1-12(19)13-4-6-14(7-5-13)15-8-10-16(11-9-15)20-17(21)18(2)3/h4-11H,1-3H3
InChIKeyZQYIHRZHSRXVOG-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.78
Rot. Bonds3

About O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate

O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 12851395) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate
PubChem CID12851395
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC NameO-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate
SMILESCC(=O)c1ccc(-c2ccc(OC(=S)N(C)C)cc2)cc1
InChIInChI=1S/C17H17NO2S/c1-12(19)13-4-6-14(7-5-13)15-8-10-16(11-9-15)20-17(21)18(2)3/h4-11H,1-3H3
InChIKeyZQYIHRZHSRXVOG-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]phenyl]phenoxy]phenyl]ethanone
CID 126710300
(4-acetylphenyl) carbamate;ethane
CID 163253714
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
1-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethanone
CID 176900313
[4-(dimethylcarbamoyl)phenyl] acetate
CID 3357388
O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate
CID 177308469
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate
CID 88831019
1-[4-(6-methoxynaphthalen-2-yl)phenyl]ethanone;1-(4-methoxyphenyl)ethanone
CID 91415101
(4-acetylphenyl) but-3-enoate
CID 139889155

Frequently Asked Questions

What is the IUPAC name of O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate (CID 12851395) is O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate is CC(=O)c1ccc(-c2ccc(OC(=S)N(C)C)cc2)cc1.
What is the InChIKey of O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is ZQYIHRZHSRXVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-12(19)13-4-6-14(7-5-13)15-8-10-16(11-9-15)20-17(21)18(2)3/h4-11H,1-3H3.
What are the key properties of O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate?
O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 299.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 12851395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).