S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate

C13H15N3OS — CID 15052551

IUPACS-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate
SMILESCc1ccccc1-c1cnc(SC(=O)N(C)C)[nH]1
InChIInChI=1S/C13H15N3OS/c1-9-6-4-5-7-10(9)11-8-14-12(15-11)18-13(17)16(2)3/h4-8H,1-3H3,(H,14,15)
InChIKeyFOGVCDSWPVHYDK-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.16
Rot. Bonds2

About S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate

S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate (PubChem CID 15052551) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate
PubChem CID15052551
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameS-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate
SMILESCc1ccccc1-c1cnc(SC(=O)N(C)C)[nH]1
InChIInChI=1S/C13H15N3OS/c1-9-6-4-5-7-10(9)11-8-14-12(15-11)18-13(17)16(2)3/h4-8H,1-3H3,(H,14,15)
InChIKeyFOGVCDSWPVHYDK-UHFFFAOYSA-N
XLogP3.16
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate (CID 15052551) is S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate is Cc1ccccc1-c1cnc(SC(=O)N(C)C)[nH]1.
What is the InChIKey of S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate?
The InChIKey is FOGVCDSWPVHYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9-6-4-5-7-10(9)11-8-14-12(15-11)18-13(17)16(2)3/h4-8H,1-3H3,(H,14,15).
What are the key properties of S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate?
S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate has a molecular weight of 261.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-(2-methylphenyl)-1H-imidazol-2-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 15052551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).