O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate

C16H15N3OS — CID 5328516

IUPACO-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-18(2)16(21)20-13-8-9-15-14(10-13)17-11-19(15)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyVQEHSXWQZHZMJJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.25
Rot. Bonds2

About O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate

O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate (PubChem CID 5328516) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate
PubChem CID5328516
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC NameO-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-18(2)16(21)20-13-8-9-15-14(10-13)17-11-19(15)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyVQEHSXWQZHZMJJ-UHFFFAOYSA-N
XLogP3.25
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate?
The IUPAC name of O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate (CID 5328516) is O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate.
What is the SMILES notation for O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate?
The canonical SMILES for O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1ccc2c(c1)ncn2-c1ccccc1.
What is the InChIKey of O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate?
The InChIKey is VQEHSXWQZHZMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-18(2)16(21)20-13-8-9-15-14(10-13)17-11-19(15)12-6-4-3-5-7-12/h3-11H,1-2H3.
What are the key properties of O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate?
O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate has a molecular weight of 297.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-phenylbenzimidazol-5-yl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 5328516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).