O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate

C12H18N2OS — CID 10586038

IUPACO-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate
SMILESCc1cc(C)c(OC(=S)N(C)C)c(C)c1N
InChIInChI=1S/C12H18N2OS/c1-7-6-8(2)11(9(3)10(7)13)15-12(16)14(4)5/h6H,13H2,1-5H3
InChIKeyNIBKYAKJNQWPKO-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.42
Rot. Bonds1

About O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate

O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate (PubChem CID 10586038) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate
PubChem CID10586038
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameO-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate
SMILESCc1cc(C)c(OC(=S)N(C)C)c(C)c1N
InChIInChI=1S/C12H18N2OS/c1-7-6-8(2)11(9(3)10(7)13)15-12(16)14(4)5/h6H,13H2,1-5H3
InChIKeyNIBKYAKJNQWPKO-UHFFFAOYSA-N
XLogP2.42
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate?
The IUPAC name of O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate (CID 10586038) is O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate is Cc1cc(C)c(OC(=S)N(C)C)c(C)c1N.
What is the InChIKey of O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate?
The InChIKey is NIBKYAKJNQWPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-7-6-8(2)11(9(3)10(7)13)15-12(16)14(4)5/h6H,13H2,1-5H3.
What are the key properties of O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate?
O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate has a molecular weight of 238.36 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-amino-2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 10586038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).