O-phenyl N,N-dimethylcarbamothioate;propane

C12H19NOS — CID 145493124

IUPACO-phenyl N,N-dimethylcarbamothioate;propane
SMILESCCC.CN(C)C(=S)Oc1ccccc1
InChIInChI=1S/C9H11NOS.C3H8/c1-10(2)9(12)11-8-6-4-3-5-7-8;1-3-2/h3-7H,1-2H3;3H2,1-2H3
InChIKeyXELSMYUHWUMSNZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.33
Rot. Bonds1

About O-phenyl N,N-dimethylcarbamothioate;propane

O-phenyl N,N-dimethylcarbamothioate;propane (PubChem CID 145493124) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is O-phenyl N,N-dimethylcarbamothioate;propane.

Molecular Properties

Compound NameO-phenyl N,N-dimethylcarbamothioate;propane
PubChem CID145493124
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameO-phenyl N,N-dimethylcarbamothioate;propane
SMILESCCC.CN(C)C(=S)Oc1ccccc1
InChIInChI=1S/C9H11NOS.C3H8/c1-10(2)9(12)11-8-6-4-3-5-7-8;1-3-2/h3-7H,1-2H3;3H2,1-2H3
InChIKeyXELSMYUHWUMSNZ-UHFFFAOYSA-N
XLogP3.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate
CID 177308469
O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate
CID 58459704
O-phenyl N-(dimethylcarbamothioyl)-N-(4-fluorophenyl)carbamothioate
CID 560544
O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate
CID 100998038
O-phenyl iodomethanethioate
CID 145496288
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
phenyl propanoate
CID 161258381
O-[4-(4-acetylphenyl)phenyl] N,N-dimethylcarbamothioate
CID 12851395
ethane;phenoxybenzene;propane
CID 90923491
CID 161494205
CID 161494205
phenyl 3-(ethylamino)-3-sulfanylidenepropanoate
CID 101436969
phenyl N-(ethylsulfanylmethyl)-N-methylcarbamate
CID 22245503

Frequently Asked Questions

What is the IUPAC name of O-phenyl N,N-dimethylcarbamothioate;propane?
The IUPAC name of O-phenyl N,N-dimethylcarbamothioate;propane (CID 145493124) is O-phenyl N,N-dimethylcarbamothioate;propane.
What is the SMILES notation for O-phenyl N,N-dimethylcarbamothioate;propane?
The canonical SMILES for O-phenyl N,N-dimethylcarbamothioate;propane is CCC.CN(C)C(=S)Oc1ccccc1.
What is the InChIKey of O-phenyl N,N-dimethylcarbamothioate;propane?
The InChIKey is XELSMYUHWUMSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS.C3H8/c1-10(2)9(12)11-8-6-4-3-5-7-8;1-3-2/h3-7H,1-2H3;3H2,1-2H3.
What are the key properties of O-phenyl N,N-dimethylcarbamothioate;propane?
O-phenyl N,N-dimethylcarbamothioate;propane has a molecular weight of 225.36 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl N,N-dimethylcarbamothioate;propane is sourced from PubChem (CID 145493124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).