O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate

C14H19N3O2S — CID 88831019

IUPACO-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate
SMILESCC(=O)c1ccc(/N=C(/OC(=S)N(C)C)N(C)C)cc1
InChIInChI=1S/C14H19N3O2S/c1-10(18)11-6-8-12(9-7-11)15-13(16(2)3)19-14(20)17(4)5/h6-9H,1-5H3/b15-13+
InChIKeyPRHXDJMRNOYEED-FYWRMAATSA-N
MW293.39 g/mol
LogP2.30
Rot. Bonds2

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

O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate (PubChem CID 88831019) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate
PubChem CID88831019
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameO-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate
SMILESCC(=O)c1ccc(/N=C(/OC(=S)N(C)C)N(C)C)cc1
InChIInChI=1S/C14H19N3O2S/c1-10(18)11-6-8-12(9-7-11)15-13(16(2)3)19-14(20)17(4)5/h6-9H,1-5H3/b15-13+
InChIKeyPRHXDJMRNOYEED-FYWRMAATSA-N
XLogP2.30
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

carbamothioic S-acid;O-[N-ethyl-N'-(4-hydroxyphenyl)-N-methylcarbamimidoyl] N,N-dimethylcarbamothioate;hydrochloride
CID 88831372
O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate
CID 12851395
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-[[4-[ethyl(methyl)amino]phenyl]diazenyl]phenyl]ethanone
CID 3287675
ethane;1-(4-phenyldiazenylphenyl)ethanone
CID 165138177
phenyl N-(4-acetylphenyl)-3-phenoxyprop-2-enimidate
CID 91481132
methyl-(4-methylphenyl)diazene;bis(1-(4-methylphenyl)ethanone)
CID 159441223
N'-(4-acetylphenyl)-2-methylbenzenecarboximidamide
CID 102311054
1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736
4-acetyl(11C)benzoic acid
CID 11205952
1-[4-(dimethylamino)phenyl]ethanone;pentan-3-one
CID 161487029
methyl N-(4-acetylphenyl)-N-methylcarbamate
CID 132820157

Frequently Asked Questions

What is the IUPAC name of O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate (CID 88831019) is O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate is CC(=O)c1ccc(/N=C(/OC(=S)N(C)C)N(C)C)cc1.
What is the InChIKey of O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate?
The InChIKey is PRHXDJMRNOYEED-FYWRMAATSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10(18)11-6-8-12(9-7-11)15-13(16(2)3)19-14(20)17(4)5/h6-9H,1-5H3/b15-13+.
What are the key properties of O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate?
O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate has a molecular weight of 293.39 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[N'-(4-acetylphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 88831019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).